ContaminantDB: 1-Propanamine, 3-(trimethoxysilyl)-N-[3-(trimethoxysilyl)propyl]-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:46:32 UTC

Update Date

2016-11-09 01:15:10 UTC

Accession Number

CHEM015237

Identification

Common Name

1-Propanamine, 3-(trimethoxysilyl)-N-[3-(trimethoxysilyl)propyl]-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bis(trimethoxysilylpropyl)amine	MeSH

Chemical Formula

C₁₂H₃₁NO₆Si₂

Average Molecular Mass

341.551 g/mol

Monoisotopic Mass

341.169 g/mol

CAS Registry Number

82985-35-1

IUPAC Name

3,3,11,11-tetramethoxy-2,12-dioxa-7-aza-3,11-disilatridecane

Traditional Name

3,3,11,11-tetramethoxy-2,12-dioxa-7-aza-3,11-disilatridecane

SMILES

CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC

InChI Identifier

InChI=1S/C12H31NO6Si2/c1-14-20(15-2,16-3)11-7-9-13-10-8-12-21(17-4,18-5)19-6/h13H,7-12H2,1-6H3

InChI Key

TZZGHGKTHXIOMN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl group).

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Trialkoxysilanes

Alternative Parents

Substituents

Trialkoxysilane
Silyl ether
Organoheterosilane
Organic metalloid salt
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	1.73	ALOGPS
logP	0.75	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	10.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.41 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	73.67 m³·mol⁻¹	ChemAxon
Polarizability	36.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0209000000-d7f2c3fa41124f2926cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-1915000000-9144be32d388faab2f4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-1900000000-3486f54a9e6352f7ec1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-2829000000-776b260c0922561489e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-1739000000-2b0ddace61244961e637	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-1930000000-9ccf751ed5ef07503354	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)

Not Available

Uses/Sources

Not Available

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

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

157882

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-Propanamine, 3-(trimethoxysilyl)-N-[3-(trimethoxysilyl)propyl]- (CHEM015237)

Structure for CHEM015237: 1-Propanamine, 3-(trimethoxysilyl)-N-[3-(trimethoxysilyl)propyl]-