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Urea, 1-(3-indenyl)-3-(3-methoxypropyl)-
20290-38-4 | DTXSID70174161

Searched by CAS-RN: Found 1 result for '20290-38-4'.

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Intrinsic Properties

Molecular Formula: C14H18N2O2

Average Mass: 246.31 g/mol

Monoisotopic Mass: 246.136828 g/mol

Structural Identifiers

IUPAC Name: N-1H-Inden-3-yl-N'-(3-methoxypropyl)urea

SMILES: COCCCNC(=O)NC1=CCC2=CC=CC=C12

InChI String: InChI=1S/C14H18N2O2/c1-18-10-4-9-15-14(17)16-13-8-7-11-5-2-3-6-12(11)13/h2-3,5-6,8H,4,7,9-10H2,1H3,(H2,15,16,17)

InChIKey: MLIKFTQSVZGCSD-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/DTXSID70174161 (accessed July 22, 2018), Urea, 1-(3-indenyl)-3-(3-methoxypropyl)-

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

-

2.00 (5)

-

2.12

-

1.17 to 2.33

-

Water Solubility

-

2.12e-02 (4)

-

1.80e-02

-

9.89e-05 to 4.88e-02

mol/L

Density

-

1.19 (1)

- - - -

g/cm^3

Flash Point

-

202 (2)

-

202

-

197 to 207

°C

Melting Point

-

155 (4)

-

158

-

114 to 193

°C

Boiling Point

-

346 (5)

-

359

-

274 to 402

°C

Vapor Pressure

-

2.87e-07 (4)

-

1.76e-08

-

1.73e-09 to 1.11e-06

mmHg

LogKoa: Octanol-Air

-

9.18 (1)

- - - - -

Henry's Law

-

1.91e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.00 (5)

2.12

1.17 to 2.33

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.07

Not Available

Not Available

NICEATM

1.17

Not Available

Available

ACD/Labs Consensus

2.30

Not Available

Not Available

ACD/Labs

2.33

Not Available

Not Available

OPERA

2.12

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.12e-02 (4)

1.80e-02

9.89e-05 to 4.88e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.72e-03 mol/L

Not Available

Not Available

NICEATM

4.88e-02 mol/L

Not Available

Available

OPERA

3.42e-02 mol/L

OPERA Model Report

Available

TEST

9.89e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.19 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

202 (2)

202

197 to 207

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

197 °C

Not Available

Not Available

TEST

207 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

155 (4)

158

114 to 193

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

150 °C

Not Available

Not Available

NICEATM

114 °C

Not Available

Available

OPERA

193 °C

OPERA Model Report

Available

TEST

165 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

346 (5)

359

274 to 402

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

393 °C

Not Available

Not Available

NICEATM

301 °C

Not Available

Available

ACD/Labs

402 °C

Not Available

Not Available

OPERA

274 °C

OPERA Model Report

Available

TEST

359 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.87e-07 (4)

1.76e-08

1.73e-09 to 1.11e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.73e-09 mmHg

Not Available

Available

ACD/Labs

1.11e-06 mmHg

Not Available

Not Available

OPERA

1.82e-08 mmHg

OPERA Model Report

Available

TEST

1.70e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.18

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.91e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.91e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

233 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.80e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.26e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.53 (3)

-

4.08

-

4.15e-01 to 6.11

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

233 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

233 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.80e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.80e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.26e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.26e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.53 (3)

4.08

4.15e-01 to 6.11

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.15e-01

Not Available

Available

OPERA

4.08

OPERA Model Report

Available

TEST

6.11

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Urea, 1-(3-indenyl)-3-(3-methoxypropyl)-
N-1H-Inden-3-yl-N'-(3-methoxypropyl)urea
Urea, N-1H-inden-3-yl-N'-(3-methoxypropyl)-
20290-38-4 Active CAS-RN
BRN 2380109
1-(3-Indenyl)-3-(3-methoxypropyl)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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