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Catramilast
183659-72-5 | DTXSID40171460

Searched by CAS-RN: Found 1 result for '183659-72-5'.

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Intrinsic Properties

Molecular Formula: C17H22N2O3

Average Mass: 302.374 g/mol

Monoisotopic Mass: 302.163043 g/mol

Structural Identifiers

IUPAC Name: 1-{(2S)-2-[3-(Cyclopropylmethoxy)-4-methoxyphenyl]propyl}-1,3-dihydro-2H-imidazol-2-one

SMILES: COC1=C(OCC2CC2)C=C(C=C1)[C@H](C)CN1C=CNC1=O

InChI String: InChI=1S/C17H22N2O3/c1-12(10-19-8-7-18-17(19)20)14-5-6-15(21-2)16(9-14)22-11-13-3-4-13/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,18,20)/t12-/m1/s1

InChIKey: ACBYRQONKZKIIY-GFCCVEGCSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID40171460 (accessed June 21, 2018), Catramilast

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

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

-

3.04 (5)

-

2.81

-

2.45 to 4.12

-

Water Solubility

-

1.74e-04 (4)

-

1.73e-04

-

7.06e-06 to 3.44e-04

mol/L

Density

-

1.18 (1)

- - - -

g/cm^3

Flash Point

-

211 (1)

- - - -

°C

Melting Point

-

140 (4)

-

143

-

89.0 to 186

°C

Boiling Point

-

369 (4)

-

359

-

315 to 444

°C

Vapor Pressure

-

4.99e-08 (3)

-

2.89e-08

-

1.95e-08 to 1.01e-07

mmHg

Viscosity

-

38.1 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

5.40e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.04 (5)

2.81

2.45 to 4.12

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.81

Not Available

Not Available

NICEATM

2.76

Not Available

Available

ACD/Labs Consensus

3.04

Not Available

Not Available

ACD/Labs

4.12

Not Available

Not Available

OPERA

2.45

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.74e-04 (4)

1.73e-04

7.06e-06 to 3.44e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.57e-04 mol/L

Not Available

Not Available

NICEATM

7.06e-06 mol/L

Not Available

Available

OPERA

1.90e-04 mol/L

OPERA Model Report

Available

TEST

3.44e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.18 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

211 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

211 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

140 (4)

143

89.0 to 186

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

186 °C

Not Available

Not Available

NICEATM

89.0 °C

Not Available

Available

OPERA

145 °C

OPERA Model Report

Available

TEST

141 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

369 (4)

359

315 to 444

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

444 °C

Not Available

Not Available

NICEATM

315 °C

Not Available

Available

OPERA

326 °C

OPERA Model Report

Available

TEST

392 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.99e-08 (3)

2.89e-08

1.95e-08 to 1.01e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.01e-07 mmHg

Not Available

Available

OPERA

2.89e-08 mmHg

OPERA Model Report

Available

TEST

1.95e-08 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

38.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

38.1 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.40e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.40e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1390 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.94e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.68e-01 (1)

- - - -

days

Bioconcentration Factor

-

36.9 (3)

-

34.1

-

16.2 to 60.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1390 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1390 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.94e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.94e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.68e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.68e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

36.9 (3)

34.1

16.2 to 60.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

60.5

Not Available

Available

OPERA

16.2

OPERA Model Report

Available

TEST

34.1

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Catramilast
1-{(2S)-2-[3-(Cyclopropylmethoxy)-4-methoxyphenyl]propyl}-1,3-dihydro-2H-imidazol-2-one
2H-Imidazol-2-one, 1-[(2S)-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]propyl]-1,3-dihydro-
183659-72-5 Active CAS-RN
UNII-QVZ4XA556B FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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