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1H-Isoindole-1,3(2H)-dione, 2-((1-((dimethylamino)methyl)-1H-benzimidazol-2-yl)methyl)-
115398-79-3 | DTXSID10151072

Searched by CAS-RN: Found 1 result for '115398-79-3'.

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Intrinsic Properties

Molecular Formula: C19H18N4O2

Average Mass: 334.379 g/mol

Monoisotopic Mass: 334.142976 g/mol

Structural Identifiers

IUPAC Name: 2-({1-[(Dimethylamino)methyl]-1H-benzimidazol-2-yl}methyl)-1H-isoindole-1,3(2H)-dione

SMILES: CN(C)CN1C(CN2C(=O)C3=CC=CC=C3C2=O)=NC2=CC=CC=C12

InChI String: InChI=1S/C19H18N4O2/c1-21(2)12-23-16-10-6-5-9-15(16)20-17(23)11-22-18(24)13-7-3-4-8-14(13)19(22)25/h3-10H,11-12H2,1-2H3

InChIKey: NLRVMASNPZSCBY-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/DTXSID10151072 (accessed June 21, 2018), 1H-Isoindole-1,3(2H)-dione, 2-((1-((dimethylamino)methyl)-1H-benzimidazol-2-yl)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

-

2.03 (5)

-

2.21

-

3.37e-01 to 3.62

-

Water Solubility

-

1.01e-02 (4)

-

4.53e-04

-

1.40e-05 to 3.95e-02

mol/L

Density

-

1.32 (2)

-

1.32

-

1.32 to 1.33

g/cm^3

Flash Point

-

284 (2)

-

284

-

268 to 299

°C

Melting Point

-

211 (4)

-

212

-

157 to 264

°C

Boiling Point

-

455 (5)

-

478

-

333 to 610

°C

Surface Tension

-

53.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.12e-09 (4)

-

6.06e-09

-

1.67e-12 to 1.64e-08

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

5.07e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.68 (1)

- - - - -

Molar Refractivity

-

96.2 (1)

- - - -

cm^3

Molar Volume

-

254 (1)

- - - -

cm^3

Polarizability

-

38.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.03 (5)

2.21

3.37e-01 to 3.62

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.21

Not Available

Not Available

NICEATM

3.37e-01

Not Available

Available

ACD/Labs Consensus

2.54

Not Available

Not Available

ACD/Labs

3.62

Not Available

Not Available

OPERA

1.44

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.01e-02 (4)

4.53e-04

1.40e-05 to 3.95e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.97e-04 mol/L

Not Available

Not Available

NICEATM

3.95e-02 mol/L

Not Available

Available

OPERA

1.40e-05 mol/L

OPERA Model Report

Available

TEST

6.08e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.32 (2)

1.32

1.32 to 1.33

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.32 g/cm^3

Not Available

Not Available

TEST

1.33 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

284 (2)

284

268 to 299

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

268 °C

Not Available

Not Available

TEST

299 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

211 (4)

212

157 to 264

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

264 °C

Not Available

Not Available

NICEATM

240 °C

Not Available

Available

OPERA

184 °C

OPERA Model Report

Available

TEST

157 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

455 (5)

478

333 to 610

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

610 °C

Not Available

Not Available

NICEATM

333 °C

Not Available

Available

ACD/Labs

520 °C

Not Available

Not Available

OPERA

335 °C

OPERA Model Report

Available

TEST

478 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

53.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.12e-09 (4)

6.06e-09

1.67e-12 to 1.64e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.67e-12 mmHg

Not Available

Available

ACD/Labs

6.51e-11 mmHg

Not Available

Not Available

OPERA

1.21e-08 mmHg

OPERA Model Report

Available

TEST

1.64e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.07e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.07e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.68

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

96.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

96.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

254 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

254 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

38.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1110 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.07e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

7.17 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.86 (1)

- - - -

days

Bioconcentration Factor

-

56.5 (3)

-

15.7

-

12.1 to 142

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1110 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1110 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.07e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.07e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

7.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.17 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.86 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.86 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

56.5 (3)

15.7

12.1 to 142

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

142

Not Available

Available

OPERA

15.7

OPERA Model Report

Available

TEST

12.1

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1H-Isoindole-1,3(2H)-dione, 2-((1-((dimethylamino)methyl)-1H-benzimidazol-2-yl)methyl)-
2-({1-[(Dimethylamino)methyl]-1H-benzimidazol-2-yl}methyl)-1H-isoindole-1,3(2H)-dione
1H-Isoindole-1,3(2H)-dione, 2-[[1-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]methyl]-
115398-79-3 Active CAS-RN
2-((1-((Dimethylamino)methyl)-1H-benzimidazol-2-yl)methyl)-1H-isoindole-1,3(2H)-dione
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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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