ContaminantDB: Urea, (3-silylpropyl)-, Si-(ethoxy and methoxy) derivs.

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:05:38 UTC

Update Date

2016-11-09 01:14:00 UTC

Accession Number

CHEM009474

Identification

Common Name

Urea, (3-silylpropyl)-, Si-(ethoxy and methoxy) derivs.

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
N-[3-(Triethoxysilyl)propyl]carbamimidate	Generator

Chemical Formula

C₁₀H₂₄N₂O₄Si

Average Molecular Mass

264.397 g/mol

Monoisotopic Mass

264.151 g/mol

CAS Registry Number

116912-64-2

IUPAC Name

N-[3-(triethoxysilyl)propyl]carbamimidic acid

Traditional Name

N-[3-(triethoxysilyl)propyl]carbamimidic acid

SMILES

CCO[Si](CCCNC(O)=N)(OCC)OCC

InChI Identifier

InChI=1S/C10H24N2O4Si/c1-4-14-17(15-5-2,16-6-3)9-7-8-12-10(11)13/h4-9H2,1-3H3,(H3,11,12,13)

InChI Key

LVNLBBGBASVLLI-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
Carbonic acid derivative
Urea
Silyl ether
Organoheterosilane
Organic metalloid salt
Carbonyl group
Hydrocarbon derivative
Organic salt
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
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	0.55 g/L	ALOGPS
logP	1.76	ALOGPS
logP	-0.14	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	0.058	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.8 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	72.71 m³·mol⁻¹	ChemAxon
Polarizability	28.47 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	splash10-00xr-1190000000-49aaa94f44c10615685d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-5790000000-df3904e3166f635e2eb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-6910000000-26658c2b7fb736aa35e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-044i-4980000000-a02eb0f4d631061b2d3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-7940000000-d9def20fbb89c9095d1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-16b42351a08c30c69bf6	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

90258

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

Urea, (3-silylpropyl)-, Si-(ethoxy and methoxy) derivs. (CHEM009474)

Structure for CHEM009474: Urea, (3-silylpropyl)-, Si-(ethoxy and methoxy) derivs.