Success!

Failed to copy.

7-Anilino-4-methylcoumarin-3-acetic acid
82412-16-6 | DTXSID90231725

Searched by CAS-RN: Found 1 result for '82412-16-6'.

Image not found
Intrinsic Properties

Molecular Formula: C18H15NO4

Average Mass: 309.321 g/mol

Monoisotopic Mass: 309.100108 g/mol

Structural Identifiers

IUPAC Name: (7-Anilino-4-methyl-2-oxo-2H-1-benzopyran-3-yl)acetic acid

SMILES: CC1=C(CC(O)=O)C(=O)OC2=C1C=CC(NC1=CC=CC=C1)=C2

InChI String: InChI=1S/C18H15NO4/c1-11-14-8-7-13(19-12-5-3-2-4-6-12)9-16(14)23-18(22)15(11)10-17(20)21/h2-9,19H,10H2,1H3,(H,20,21)

InChIKey: CQPFKBKIRKTCME-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID90231725 (accessed July 22, 2018), 7-Anilino-4-methylcoumarin-3-acetic acid

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

-

3.13 (5)

-

3.26

-

2.51 to 3.38

-

Water Solubility

-

1.03e-04 (4)

-

1.00e-04

-

3.68e-05 to 1.74e-04

mol/L

Density

-

1.35 (2)

-

1.35

-

1.34 to 1.36

g/cm^3

Flash Point

-

273 (2)

-

273

-

262 to 284

°C

Melting Point

-

217 (4)

-

219

-

206 to 223

°C

Boiling Point

-

446 (5)

-

496

-

339 to 546

°C

Surface Tension

-

58.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.30e-10 (4)

-

1.60e-10

-

9.53e-13 to 1.80e-09

mmHg

Viscosity

-

90.4 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.49 (1)

- - - - -

Henry's Law

-

3.01e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.65 (1)

- - - - -

Molar Refractivity

-

84.7 (1)

- - - -

cm^3

Molar Volume

-

231 (1)

- - - -

cm^3

Polarizability

-

33.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.13 (5)

3.26

2.51 to 3.38

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.16

Not Available

Not Available

NICEATM

2.51

Not Available

Available

ACD/Labs Consensus

3.33

Not Available

Not Available

ACD/Labs

3.38

Not Available

Not Available

OPERA

3.26

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.03e-04 (4)

1.00e-04

3.68e-05 to 1.74e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.74e-04 mol/L

Not Available

Not Available

NICEATM

1.25e-04 mol/L

Not Available

Available

OPERA

7.51e-05 mol/L

OPERA Model Report

Available

TEST

3.68e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.35 (2)

1.35

1.34 to 1.36

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.34 g/cm^3

Not Available

Not Available

TEST

1.36 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

273 (2)

273

262 to 284

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

284 °C

Not Available

Not Available

TEST

262 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

217 (4)

219

206 to 223

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

216 °C

Not Available

Not Available

NICEATM

223 °C

Not Available

Available

OPERA

222 °C

OPERA Model Report

Available

TEST

206 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

446 (5)

496

339 to 546

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

508 °C

Not Available

Not Available

NICEATM

339 °C

Not Available

Available

ACD/Labs

546 °C

Not Available

Not Available

OPERA

340 °C

OPERA Model Report

Available

TEST

496 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

58.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.30e-10 (4)

1.60e-10

9.53e-13 to 1.80e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.13e-10 mmHg

Not Available

Available

ACD/Labs

9.53e-13 mmHg

Not Available

Not Available

OPERA

1.80e-09 mmHg

OPERA Model Report

Available

TEST

6.58e-12 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

90.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

90.4 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.49

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.01e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.01e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.65

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

84.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

84.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

231 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

231 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

33.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

542 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.18e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.22 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.05e-01 (1)

- - - -

days

Bioconcentration Factor

-

4880 (2)

-

4880

-

2.98 to 9760

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

542 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

542 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.18e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.18e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.22 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.22 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.05e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.05e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

4880 (2)

4880

2.98 to 9760

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9760

Not Available

Available

OPERA

2.98

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
7-Anilino-4-methylcoumarin-3-acetic acid
(7-Anilino-4-methyl-2-oxo-2H-1-benzopyran-3-yl)acetic acid
2H-1-Benzopyran-3-acetic acid, 4-methyl-2-oxo-7-(phenylamino)-
82412-16-6 Active CAS-RN
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound