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WR 194965
69121-82-0 | DTXSID90219184

Searched by CAS-RN: Found 1 result for '69121-82-0'.

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Intrinsic Properties

Molecular Formula: C21H28ClNO

Average Mass: 345.91 g/mol

Monoisotopic Mass: 345.185942 g/mol

Structural Identifiers

IUPAC Name: 5-tert-Butyl-3-[(tert-butylamino)methyl]-4'-chloro[1,1'-biphenyl]-2-ol

SMILES: CC(C)(C)NCC1=C(O)C(=CC(=C1)C(C)(C)C)C1=CC=C(Cl)C=C1

InChI String: InChI=1S/C21H28ClNO/c1-20(2,3)16-11-15(13-23-21(4,5)6)19(24)18(12-16)14-7-9-17(22)10-8-14/h7-12,23-24H,13H2,1-6H3

InChIKey: QXEUTSONLCRQHV-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/DTXSID90219184 (accessed July 19, 2018), WR 194965

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

-

5.98 (5)

-

5.86

-

4.89 to 6.74

-

Water Solubility

-

6.37e-06 (4)

-

5.74e-06

-

5.31e-07 to 1.35e-05

mol/L

Density

-

1.05 (2)

-

1.05

-

1.03 to 1.07

g/cm^3

Flash Point

-

211 (2)

-

211

-

206 to 216

°C

Melting Point

-

147 (4)

-

151

-

102 to 184

°C

Boiling Point

-

381 (5)

-

374

-

299 to 441

°C

Surface Tension

-

37.4 (1)

- - - -

dyn/cm

Thermal Conductivity

-

135 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

5.19e-07 (4)

-

7.95e-08

-

4.23e-10 to 1.92e-06

mmHg

LogKoa: Octanol-Air

-

9.37 (1)

- - - - -

Henry's Law

-

5.87e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

103 (1)

- - - -

cm^3

Molar Volume

-

323 (1)

- - - -

cm^3

Polarizability

-

40.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.98 (5)

5.86

4.89 to 6.74

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.74

Not Available

Not Available

NICEATM

4.89

Not Available

Available

ACD/Labs Consensus

5.86

Not Available

Not Available

ACD/Labs

5.73

Not Available

Not Available

OPERA

6.68

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.37e-06 (4)

5.74e-06

5.31e-07 to 1.35e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.30e-06 mol/L

Not Available

Not Available

NICEATM

1.02e-05 mol/L

Not Available

Available

OPERA

1.35e-05 mol/L

OPERA Model Report

Available

TEST

5.31e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.05 (2)

1.05

1.03 to 1.07

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.07 g/cm^3

Not Available

Not Available

TEST

1.03 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

211 (2)

211

206 to 216

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

216 °C

Not Available

Not Available

TEST

206 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

147 (4)

151

102 to 184

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

184 °C

Not Available

Not Available

NICEATM

177 °C

Not Available

Available

OPERA

102 °C

OPERA Model Report

Available

TEST

124 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

381 (5)

374

299 to 441

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

441 °C

Not Available

Not Available

NICEATM

299 °C

Not Available

Available

ACD/Labs

433 °C

Not Available

Not Available

OPERA

374 °C

OPERA Model Report

Available

TEST

358 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

37.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.4 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

135 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

135 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.19e-07 (4)

7.95e-08

4.23e-10 to 1.92e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.92e-06 mmHg

Not Available

Available

ACD/Labs

4.18e-08 mmHg

Not Available

Not Available

OPERA

4.23e-10 mmHg

OPERA Model Report

Available

TEST

1.17e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.37

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.87e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.87e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

103 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

103 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

323 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

323 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

40.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1990 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.31e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.68 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.28e-01 (1)

- - - -

days

Bioconcentration Factor

-

920 (3)

-

927

-

558 to 1280

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1990 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1990 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.31e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.31e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.68 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.28e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.28e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

920 (3)

927

558 to 1280

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

558

Not Available

Available

OPERA

1280

OPERA Model Report

Available

TEST

927

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
WR 194965
5-tert-Butyl-3-[(tert-butylamino)methyl]-4'-chloro[1,1'-biphenyl]-2-ol
[1,1'-Biphenyl]-2-ol, 4'-chloro-5-(1,1-dimethylethyl)-3-[[(1,1-dimethylethyl)amino]methyl]-
69121-82-0 Active CAS-RN
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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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