ContaminantDB: Spiroxamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (20)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:54 UTC

Update Date

2016-11-09 01:08:59 UTC

Accession Number

CHEM002884

Identification

Common Name

Spiroxamine

Class

Small Molecule

Description

Spiroxamine is a spiroketalamines fungicide. It is used for the control of fungal diseases in cereals and vines. Its mechanism of action is based on the disruption of the biosynthesis of sterols in fungi.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amine
Fungicide
Organic Compound
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(8-Tert-butyl-1,4-dioxa-spiro[4.5]dec-2-ylmethyl)-ethyl-propyl-amine	ChEBI
8-(1,1-Dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro(4.5)decane-2-methanamine	ChEBI
Impulse	ChEBI
KWG4168	ChEBI
Prosper	ChEBI
8-Tert-butyl-1,4-dioxaspiro(4.5)decan-2-ylmethyl(ethyl)(propyl)amine	MeSH

Chemical Formula

C₁₈H₃₅NO₂

Average Molecular Mass

297.476 g/mol

Monoisotopic Mass

297.267 g/mol

CAS Registry Number

118134-30-8

IUPAC Name

({8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)(ethyl)propylamine

Traditional Name

prosper

SMILES

CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1

InChI Identifier

InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3

InChI Key

PUYXTUJWRLOUCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Meta-dioxolane
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

tertiary amino compound (CHEBI:9242 )
dioxolane (CHEBI:9242 )
spiroketal (CHEBI:9242 )
Pesticides (C11124 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Biological Roles

spiroketalamine fungicide

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	4.34	ALOGPS
logP	4.38	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	9.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.7 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.38 m³·mol⁻¹	ChemAxon
Polarizability	37.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 20V, positive	splash10-0006-0900000000-c8b2f6fac8e54de5cf10	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 8V, positive	splash10-0002-0090000000-d061e6c89e046ac9d4b6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 17V, positive	splash10-0005-0790000000-741d49666a400ebe7382	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 26V, positive	splash10-0006-0900000000-42925e42443dc51a007d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 35V, positive	splash10-0f6x-0900000000-955d4948207578d370ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 44V, positive	splash10-0udl-1900000000-d8a9e7b65e9fa70e90e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 53V, positive	splash10-0udi-3900000000-a16014e35f74ca2446fb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 32V, positive	splash10-0006-0900000000-9296c492e8a6fcfaf40e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 47V, positive	splash10-0udi-1900000000-0a044dfb9d003331d3ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 20V, positive	splash10-0006-0900000000-245285390e23444ee110	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 20V, positive	splash10-0007-0940000000-b0db159f2b6c75dcdc95	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 8V, positive	splash10-0006-0900000000-08f7c96d1dd63c3a1586	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-0f6x-0910000000-7d4aef5dc8b56c98005f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-0006-0920000000-2e535c9f307474fe49be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-0006-0930000000-dbc703321aa754f36908	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, positive	splash10-0002-0090000000-44a2c9cd5ed56fea312d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 20V, positive	splash10-0007-0950000000-aab9f18448d63a23297b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 30V, positive	splash10-0006-0900000000-d7809b38b3865c4cb33a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 40V, positive	splash10-0006-0900000000-97758d0d867d3b9ec1e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0290000000-c973da4e966f1a8410d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f97-7980000000-7384eb650ba6cc112229	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01r7-9700000000-c815f5bc5a89b65d02e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1690000000-aecacb2497959899f26c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000b-6490000000-2bbfef228928738f442c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kgc-9710000000-8750bc16c7d4cb22abca	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

This is a man-made compound that is used as a pesticide.

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0258432

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

77719

ChEBI ID

9242

PubChem Compound ID

Not Available

Kegg Compound ID

C11124

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16366700

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16526469

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17804411

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19733892

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20060629

Spiroxamine (CHEM002884)

Structure for CHEM002884: Spiroxamine