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Isocarbamid
30979-48-7 | DTXSID70184967

Searched by Approved Name: Found 1 result for 'Isocarbamid [ISO]'.

Intrinsic Properties

Molecular Formula: C₈H₁₅N₃O₂

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Average Mass: 185.227 g/mol

Monoisotopic Mass: 185.116427 g/mol

Structural Identifiers

IUPAC Name: N-(2-Methylpropyl)-2-oxoimidazolidine-1-carboxamide

SMILES: CC(C)CNC(=O)N1CCNC1=O

InChI String: InChI=1S/C8H15N3O2/c1-6(2)5-10-8(13)11-4-3-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)(H,10,13)

InChIKey: SBYAVOHNDJTVPA-UHFFFAOYSA-N

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Structural Skeleton Full Structure

Presence in Lists

Record Information

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID70184967 (accessed April 26, 2018), Isocarbamid

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Quality Control Notes

Loaded based on no conflicts with this data in chemid and pubchem

Property	Average		Median		Range		Unit
	Experimental	Predicted	Experimental	Predicted	Experimental	Predicted
LogP: Octanol-Water	-	8.05e-01 (5)	-	1.03	-	-0.720 to 1.61	-
Water Solubility	7.02e-03 (1)	1.75e-02 (4)	-	1.27e-02	7.02e-03	7.53e-03 to 3.69e-02	mol/L
Density	-	1.34 (1)	-	-	-	-	g/cm^3
Flash Point	-	174 (1)	-	-	-	-	°C
Melting Point	95.5 (2)	125 (4)	95.5	124	95.5	91.9 to 162	°C
Boiling Point	-	314 (4)	-	300	-	263 to 394	°C
Vapor Pressure	-	6.96e-04 (3)	-	7.77e-05	-	1.77e-07 to 2.01e-03	mmHg
Viscosity	-	17.0 (1)	-	-	-	-	cP
LogKoa: Octanol-Air	-	8.18 (1)	-	-	-	-	-
Henry's Law	-	2.70e-09 (1)	-	-	-	-	atm-m3/mole

LogP: Octanol-Water
	Average	Median	Range
Experimental	-	-	-
Predicted	8.05e-01 (5)	1.03	-0.720 to 1.61

Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	1.03	Not Available	Not Available
NICEATM	1.61	Not Available	Available
ACD/Labs Consensus	6.46e-01	Not Available	Not Available
ACD/Labs	-0.720	Not Available	Not Available
OPERA	1.46	OPERA Model Report	Available

Water Solubility
	Average	Median	Range
Experimental	7.02e-03 (1)	-	7.02e-03
Predicted	1.75e-02 (4)	1.27e-02	7.53e-03 to 3.69e-02

Experimental
Source	Result
PhysPropNCCT	7.02e-03 mol/L
Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	3.69e-02 mol/L	Not Available	Not Available
NICEATM	8.19e-03 mol/L	Not Available	Available
OPERA	7.53e-03 mol/L	OPERA Model Report	Available
TEST	1.72e-02 mol/L	TEST Report	Not Available

Density
	Average	Median	Range
Experimental	-	-	-
Predicted	1.34 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
TEST	1.34 g/cm^3	TEST Report	Not Available

Flash Point
	Average	Median	Range
Experimental	-	-	-
Predicted	174 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
TEST	174 °C	TEST Report	Not Available

Melting Point
	Average	Median	Range
Experimental	95.5 (2)	95.5	95.5
Predicted	125 (4)	124	91.9 to 162

Experimental
Source	Result
Jean-Claude Bradley Open Melting Point Dataset	95.5 °C
PhysPropNCCT	95.5 °C
Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	162 °C	Not Available	Not Available
NICEATM	91.9 °C	Not Available	Available
OPERA	97.7 °C	OPERA Model Report	Available
TEST	150 °C	TEST Report	Not Available

Boiling Point
	Average	Median	Range
Experimental	-	-	-
Predicted	314 (4)	300	263 to 394

Predicted
Source	Result	Calculation Details	QMRF
EPISUITE	394 °C	Not Available	Not Available
NICEATM	291 °C	Not Available	Available
OPERA	263 °C	OPERA Model Report	Available
TEST	309 °C	TEST Report	Not Available

Vapor Pressure
	Average	Median	Range
Experimental	-	-	-
Predicted	6.96e-04 (3)	7.77e-05	1.77e-07 to 2.01e-03

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	2.01e-03 mmHg	Not Available	Available
OPERA	7.77e-05 mmHg	OPERA Model Report	Available
TEST	1.77e-07 mmHg	TEST Report	Not Available

Viscosity
	Average	Median	Range
Experimental	-	-	-
Predicted	17.0 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
TEST	17.0 cP	TEST Report	Not Available

LogKoa: Octanol-Air
	Average	Median	Range
Experimental	-	-	-
Predicted	8.18 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	8.18	OPERA Model Report	Available

Henry's Law
	Average	Median	Range
Experimental	-	-	-
Predicted	2.70e-09 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	2.70e-09 atm-m3/mole	OPERA Model Report	Available

Property	Average		Median		Range		Unit
	Experimental	Predicted	Experimental	Predicted	Experimental	Predicted
Soil Adsorp. Coeff.	-	30.1 (1)	-	-	-	-	L/kg
Atmos. Hydroxylation Rate	-	1.86e-11 (1)	-	-	-	-	cm3/molecule*sec
Biodeg. Half-Life	-	4.64 (1)	-	-	-	-	days
Fish Biotrans. Half-Life (Km)	-	8.70e-02 (1)	-	-	-	-	days
Bioconcentration Factor	-	1.40 (3)	-	1.04	-	8.88e-01 to 2.28	-

Soil Adsorp. Coeff.
	Average	Median	Range
Experimental	-	-	-
Predicted	30.1 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	30.1 L/kg	OPERA Model Report	Available

Atmos. Hydroxylation Rate
	Average	Median	Range
Experimental	-	-	-
Predicted	1.86e-11 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	1.86e-11 cm3/molecule*sec	OPERA Model Report	Available

Biodeg. Half-Life
	Average	Median	Range
Experimental	-	-	-
Predicted	4.64 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	4.64 days	OPERA Model Report	Available

Fish Biotrans. Half-Life (Km)
	Average	Median	Range
Experimental	-	-	-
Predicted	8.70e-02 (1)	-	-

Predicted
Source	Result	Calculation Details	QMRF
OPERA	8.70e-02 days	OPERA Model Report	Available

Bioconcentration Factor
	Average	Median	Range
Experimental	-	-	-
Predicted	1.40 (3)	1.04	8.88e-01 to 2.28

Predicted
Source	Result	Calculation Details	QMRF
NICEATM	8.88e-01	Not Available	Available
OPERA	2.28	OPERA Model Report	Available
TEST	1.04	TEST Report	Not Available

Found 17 synonyms

Legend:
Valid Synonyms
Good Synonyms
Other Synonyms

Isocarbamid

N-(2-Methylpropyl)-2-oxoimidazolidine-1-carboxamide

1-Imidazolidinecarboxamide, N-(2-methylpropyl)-2-oxo-

30979-48-7 Active CAS-RN

Azolamide

EINECS 250-410-0

Imizolamid

1-Isobutylcarbamoyl-imidazolin-2-one

N-Isobutyl-2-oxo-1-imidazolidinecarboxamide

Isocarbamid

Isocarbamide

Isolamid

Merpelan AZ

N-(2-Methylpropyl)-2-oxo-1-imidazolidinecarboxamide

Ozolamid

Imidazolidin-2-on-1-carbonsaeure-isobutylamid

UNII-DSJ5KEN6J3 FDA Registry Number

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

ToxCast: Summary
PubChem

PubChem Biological Activities

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

Executive Summary

IVIVE

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Mass	Relative Abundance

Isocarbamid
30979-48-7 | DTXSID70184967

Intrinsic Properties

Structural Identifiers

Presence in Lists

Record Information

Quality Control Notes

Found 17 synonyms

National Health and Nutrition Examination Survey (NHANES) Inferences

Exposure Predictions

Chemical Activity Summary

Predictions

Assay

Assay Details

PubChem Biological Activities

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

Executive Summary

Chemistry Dashboard

Isocarbamid 30979-48-7 | DTXSID70184967

Intrinsic Properties

Structural Identifiers

Linked Substances

Presence in Lists

Record Information

Quality Control Notes

Found 17 synonyms

National Health and Nutrition Examination Survey (NHANES) Inferences

Exposure Predictions

Chemical Activity Summary

Predictions

Assay

Assay Details

PubChem Biological Activities

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

Executive Summary

Isocarbamid
30979-48-7 | DTXSID70184967