ContaminantDB: Silane, triethoxy[2-(7-oxabicyclo[4.1.0]hept-3-yl)ethyl]-

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:57:11 UTC

Update Date

2016-11-09 01:13:55 UTC

Accession Number

CHEM009039

Identification

Common Name

Silane, triethoxy[2-(7-oxabicyclo[4.1.0]hept-3-yl)ethyl]-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₂₈O₄Si

Average Molecular Mass

288.459 g/mol

Monoisotopic Mass

288.176 g/mol

CAS Registry Number

10217-34-2

IUPAC Name

triethoxy(2-{7-oxabicyclo[4.1.0]heptan-3-yl}ethyl)silane

Traditional Name

triethoxy(2-{7-oxabicyclo[4.1.0]heptan-3-yl}ethyl)silane

SMILES

CCO[Si](CCC1CCC2OC2C1)(OCC)OCC

InChI Identifier

InChI=1S/C14H28O4Si/c1-4-15-19(16-5-2,17-6-3)10-9-12-7-8-13-14(11-12)18-13/h12-14H,4-11H2,1-3H3

InChI Key

UDUKMRHNZZLJRB-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
Oxepane
Silyl ether
Organoheterosilane
Oxacycle
Organic metalloid salt
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.089 g/L	ALOGPS
logP	4.03	ALOGPS
logP	2.57	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	70.78 m³·mol⁻¹	ChemAxon
Polarizability	32.43 Å³	ChemAxon
Number of Rings	2	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	splash10-000i-2190000000-bd5fd27242bf17312a5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003r-3190000000-2234a7760d43aa7df620	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9210000000-40553704ccf3abc8c314	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-029l-1890000000-e010a90fc9754d2f281c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01re-2970000000-08837b7e9663296726c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-7920000000-c391073e98c14cdb620a	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

154915

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

Silane, triethoxy[2-(7-oxabicyclo[4.1.0]hept-3-yl)ethyl]- (CHEM009039)

Structure for CHEM009039: Silane, triethoxy[2-(7-oxabicyclo[4.1.0]hept-3-yl)ethyl]-