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Phenol, 5-amino-2-(9,10-dihydro-10-methyl-9-acridinyl)-
66333-70-8 | DTXSID40216542

Searched by CAS-RN: Found 1 result for '66333-70-8'.

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Intrinsic Properties

Molecular Formula: C20H18N2O

Average Mass: 302.377 g/mol

Monoisotopic Mass: 302.141913 g/mol

Structural Identifiers

IUPAC Name: 5-Amino-2-(10-methyl-9,10-dihydroacridin-9-yl)phenol

SMILES: CN1C2=CC=CC=C2C(C2=CC=CC=C12)C1=C(O)C=C(N)C=C1

InChI String: InChI=1S/C20H18N2O/c1-22-17-8-4-2-6-14(17)20(15-7-3-5-9-18(15)22)16-11-10-13(21)12-19(16)23/h2-12,20,23H,21H2,1H3

InChIKey: LRLZTCODJIWNOL-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/DTXSID40216542 (accessed April 22, 2018), Phenol, 5-amino-2-(9,10-dihydro-10-methyl-9-acridinyl)-

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

-

3.10 (5)

-

3.37

-

1.84 to 3.98

-

Water Solubility

-

5.55e-05 (4)

-

1.76e-05

-

2.11e-06 to 1.85e-04

mol/L

Density

-

1.25 (2)

-

1.25

-

1.25

g/cm^3

Flash Point

-

231 (2)

-

231

-

216 to 246

°C

Melting Point

-

200 (4)

-

199

-

170 to 231

°C

Boiling Point

-

417 (5)

-

431

-

350 to 470

°C

Surface Tension

-

57.3 (1)

- - - -

dyn/cm

Thermal Conductivity

-

153 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.01e-08 (4)

-

1.29e-09

-

1.93e-12 to 3.80e-08

mmHg

LogKoa: Octanol-Air

-

9.36 (1)

- - - - -

Henry's Law

-

9.01e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.69 (1)

- - - - -

Molar Refractivity

-

92.6 (1)

- - - -

cm^3

Molar Volume

-

242 (1)

- - - -

cm^3

Polarizability

-

36.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.10 (5)

3.37

1.84 to 3.98

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.70

Not Available

Not Available

NICEATM

1.84

Not Available

Available

ACD/Labs Consensus

3.98

Not Available

Not Available

ACD/Labs

2.62

Not Available

Not Available

OPERA

3.37

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.55e-05 (4)

1.76e-05

2.11e-06 to 1.85e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.11e-06 mol/L

Not Available

Not Available

NICEATM

1.85e-04 mol/L

Not Available

Available

OPERA

1.29e-05 mol/L

OPERA Model Report

Available

TEST

2.24e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.25 (2)

1.25

1.25

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.25 g/cm^3

Not Available

Not Available

TEST

1.25 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

231 (2)

231

216 to 246

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

216 °C

Not Available

Not Available

TEST

246 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

200 (4)

199

170 to 231

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

199 °C

Not Available

Not Available

NICEATM

170 °C

Not Available

Available

OPERA

231 °C

OPERA Model Report

Available

TEST

199 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

417 (5)

431

350 to 470

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

470 °C

Not Available

Not Available

NICEATM

350 °C

Not Available

Available

ACD/Labs

434 °C

Not Available

Not Available

OPERA

400 °C

OPERA Model Report

Available

TEST

431 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

57.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.3 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

153 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

153 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.01e-08 (4)

1.29e-09

1.93e-12 to 3.80e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.93e-12 mmHg

Not Available

Available

ACD/Labs

3.80e-08 mmHg

Not Available

Not Available

OPERA

1.46e-09 mmHg

OPERA Model Report

Available

TEST

1.12e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.36

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.01e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.01e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.69

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

92.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

92.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

242 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

242 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

36.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

4670 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.65e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

41.8 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.27e-01 (1)

- - - -

days

Bioconcentration Factor

-

34.0 (3)

-

30.9

-

17.1 to 54.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

4670 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4670 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

41.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

41.8 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.27e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.27e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

34.0 (3)

30.9

17.1 to 54.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

17.1

Not Available

Available

OPERA

30.9

OPERA Model Report

Available

TEST

54.2

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Phenol, 5-amino-2-(9,10-dihydro-10-methyl-9-acridinyl)-
5-Amino-2-(10-methyl-9,10-dihydroacridin-9-yl)phenol
66333-70-8 Active CAS-RN
5-22-12-00303 Beilstein Registry Number
5-Amino-2-(9,10-dihydro-10-methyl-9-acridinyl)phenol
BRN 0429183
9-(2'-Hydroxy-4'-aminophenyl)-10-methyl-9,10-dihydroacridine
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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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