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Benzylimidobis(p-methoxyphenyl)methane
524-96-9 | DTXSID50200417

Searched by InChIKey Skeleton: Found 1 result for 'IZZONQFQTGCWNC'.

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Intrinsic Properties

Molecular Formula: C22H21NO2

Average Mass: 331.415 g/mol

Monoisotopic Mass: 331.157229 g/mol

Structural Identifiers

IUPAC Name: N-Benzyl-1,1-bis(4-methoxyphenyl)methanimine

SMILES: COC1=CC=C(C=C1)C(=NCC1=CC=CC=C1)C1=CC=C(OC)C=C1

InChI String: InChI=1S/C22H21NO2/c1-24-20-12-8-18(9-13-20)22(19-10-14-21(25-2)15-11-19)23-16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3

InChIKey: IZZONQFQTGCWNC-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/DTXSID50200417 (accessed April 22, 2018), Benzylimidobis(p-methoxyphenyl)methane

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

4.52 (5)

-

4.66

-

3.27 to 5.65

-

Water Solubility

-

1.68e-04 (4)

-

1.74e-06

-

1.16e-07 to 6.67e-04

mol/L

Density

-

1.13 (1)

- - - -

g/cm^3

Flash Point

-

207 (2)

-

207

-

183 to 231

°C

Melting Point

90.3 (3)

119 (4)

90.0

110

90.0 to 91.0

93.4 to 161

°C

Boiling Point

-

406 (5)

-

422

-

327 to 454

°C

Surface Tension

-

44.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.46e-08 (4)

-

4.14e-08

-

2.65e-09 to 5.30e-08

mmHg

LogKoa: Octanol-Air

-

10.4 (1)

- - - - -

Henry's Law

-

1.53e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.52 (5)

4.66

3.27 to 5.65

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.65

Not Available

Not Available

NICEATM

3.27

Not Available

Available

ACD/Labs Consensus

4.91

Not Available

Not Available

ACD/Labs

4.66

Not Available

Not Available

OPERA

4.11

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.68e-04 (4)

1.74e-06

1.16e-07 to 6.67e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.65e-07 mol/L

Not Available

Not Available

NICEATM

6.67e-04 mol/L

Not Available

Available

OPERA

1.16e-07 mol/L

OPERA Model Report

Available

TEST

3.12e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.13 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

207 (2)

207

183 to 231

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

183 °C

Not Available

Not Available

TEST

231 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

90.3 (3)

90.0

90.0 to 91.0

Predicted

119 (4)

110

93.4 to 161

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

90.0 °C

TCI

91.0 °C

PhysPropNCCT

90.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

161 °C

Not Available

Not Available

NICEATM

112 °C

Not Available

Available

OPERA

93.4 °C

OPERA Model Report

Available

TEST

109 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

406 (5)

422

327 to 454

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

439 °C

Not Available

Not Available

NICEATM

327 °C

Not Available

Available

ACD/Labs

454 °C

Not Available

Not Available

OPERA

389 °C

OPERA Model Report

Available

TEST

422 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

44.8 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.46e-08 (4)

4.14e-08

2.65e-09 to 5.30e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.65e-09 mmHg

Not Available

Available

ACD/Labs

5.30e-08 mmHg

Not Available

Not Available

OPERA

4.16e-08 mmHg

OPERA Model Report

Available

TEST

4.11e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.4

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.53e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.53e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

467 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.65e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.56 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.48 (1)

- - - -

days

Bioconcentration Factor

-

547 (3)

-

496

-

95.5 to 1050

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

467 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

467 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.65e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.65e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.56 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.48 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

547 (3)

496

95.5 to 1050

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1050

Not Available

Available

OPERA

496

OPERA Model Report

Available

TEST

95.5

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzylimidobis(p-methoxyphenyl)methane
N-Benzyl-1,1-bis(4-methoxyphenyl)methanimine
Benzenemethanamine, N-[bis(4-methoxyphenyl)methylene]-
524-96-9 Active CAS-RN
EINECS 208-367-0
UNII-9RA7WPY0RR 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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Executive Summary

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