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Urea, N-(2,6-bis(1-methylethyl)phenyl)-N'-((1-(1H-indol-1-yl)cyclopentyl)methyl)-
145131-11-9 | DTXSID10162885

Searched by CAS-RN: Found 1 result for '145131-11-9'.

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Intrinsic Properties

Molecular Formula: C27H35N3O

Average Mass: 417.597 g/mol

Monoisotopic Mass: 417.278013 g/mol

Structural Identifiers

IUPAC Name: N-[2,6-Di(propan-2-yl)phenyl]-N'-{[1-(1H-indol-1-yl)cyclopentyl]methyl}urea

SMILES: CC(C)C1=CC=CC(C(C)C)=C1NC(=O)NCC1(CCCC1)N1C=CC2=CC=CC=C12

InChI String: InChI=1S/C27H35N3O/c1-19(2)22-11-9-12-23(20(3)4)25(22)29-26(31)28-18-27(15-7-8-16-27)30-17-14-21-10-5-6-13-24(21)30/h5-6,9-14,17,19-20H,7-8,15-16,18H2,1-4H3,(H2,28,29,31)

InChIKey: WPVMHRFUKNCPJR-UHFFFAOYSA-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/DTXSID10162885 (accessed July 22, 2018), Urea, N-(2,6-bis(1-methylethyl)phenyl)-N'-((1-(1H-indol-1-yl)cyclopentyl)methyl)-

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

-

6.36 (5)

-

6.35

-

4.42 to 8.09

-

Water Solubility

-

3.39e-06 (4)

-

1.38e-06

-

7.09e-10 to 1.08e-05

mol/L

Density

-

1.14 (2)

-

1.14

-

1.12 to 1.15

g/cm^3

Flash Point

-

291 (2)

-

291

-

285 to 298

°C

Melting Point

-

172 (4)

-

174

-

99.5 to 242

°C

Boiling Point

-

455 (5)

-

500

-

320 to 563

°C

Surface Tension

-

41.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.41e-09 (4)

-

1.98e-09

-

5.15e-12 to 1.77e-08

mmHg

LogKoa: Octanol-Air

-

9.67 (1)

- - - - -

Henry's Law

-

2.46e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

127 (1)

- - - -

cm^3

Molar Volume

-

372 (1)

- - - -

cm^3

Polarizability

-

50.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.36 (5)

6.35

4.42 to 8.09

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.09

Not Available

Not Available

NICEATM

4.42

Not Available

Available

ACD/Labs Consensus

6.35

Not Available

Not Available

ACD/Labs

7.46

Not Available

Not Available

OPERA

5.50

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.39e-06 (4)

1.38e-06

7.09e-10 to 1.08e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.09e-10 mol/L

Not Available

Not Available

NICEATM

1.08e-05 mol/L

Not Available

Available

OPERA

2.31e-06 mol/L

OPERA Model Report

Available

TEST

4.44e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.14 (2)

1.14

1.12 to 1.15

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.12 g/cm^3

Not Available

Not Available

TEST

1.15 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

291 (2)

291

285 to 298

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

285 °C

Not Available

Not Available

TEST

298 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

172 (4)

174

99.5 to 242

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

242 °C

Not Available

Not Available

NICEATM

99.5 °C

Not Available

Available

OPERA

179 °C

OPERA Model Report

Available

TEST

169 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

455 (5)

500

320 to 563

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

563 °C

Not Available

Not Available

NICEATM

320 °C

Not Available

Available

ACD/Labs

547 °C

Not Available

Not Available

OPERA

345 °C

OPERA Model Report

Available

TEST

500 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

41.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.41e-09 (4)

1.98e-09

5.15e-12 to 1.77e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.77e-08 mmHg

Not Available

Available

ACD/Labs

5.15e-12 mmHg

Not Available

Not Available

OPERA

3.88e-09 mmHg

OPERA Model Report

Available

TEST

7.78e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.67

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.46e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.46e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

127 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

127 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

372 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

372 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

50.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

72700 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.48e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.12 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.74e-01 (1)

- - - -

days

Bioconcentration Factor

-

147 (3)

-

116

-

2.30 to 322

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

72700 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

72700 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.48e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.48e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.12 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.74e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.74e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

147 (3)

116

2.30 to 322

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.30

Not Available

Available

OPERA

322

OPERA Model Report

Available

TEST

116

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Urea, N-(2,6-bis(1-methylethyl)phenyl)-N'-((1-(1H-indol-1-yl)cyclopentyl)methyl)-
N-[2,6-Di(propan-2-yl)phenyl]-N'-{[1-(1H-indol-1-yl)cyclopentyl]methyl}urea
Urea, N-[2,6-bis(1-methylethyl)phenyl]-N'-[[1-(1H-indol-1-yl)cyclopentyl]methyl]-
145131-11-9 Active CAS-RN
N-(2,6-Bis(1-methylethyl)phenyl)-N'-((1-(1H-indol-1-yl)cyclopentyl)methyl)urea
N(sup 1)-(1-(1-Indolyl)cyclopentylmethyl)-N(sup 2)-(2,6-diisopropylphenyl)urea
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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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Executive Summary

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