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Benzoic acid, 2-(acetyloxy)-, (4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl ester
42190-60-3 | DTXSID90195010

Searched by CAS-RN: Found 1 result for '42190-60-3'.

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Intrinsic Properties

Molecular Formula: C29H28N2O6

Average Mass: 500.551 g/mol

Monoisotopic Mass: 500.194737 g/mol

Structural Identifiers

IUPAC Name: (4-Butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 2-(acetyloxy)benzoate

SMILES: CCCCC1(COC(=O)C2=CC=CC=C2OC(C)=O)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1

InChI String: InChI=1S/C29H28N2O6/c1-3-4-19-29(20-36-26(33)24-17-11-12-18-25(24)37-21(2)32)27(34)30(22-13-7-5-8-14-22)31(28(29)35)23-15-9-6-10-16-23/h5-18H,3-4,19-20H2,1-2H3

InChIKey: CDBCPCPFCLQIOJ-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/DTXSID90195010 (accessed June 21, 2018), Benzoic acid, 2-(acetyloxy)-, (4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl ester

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

-

4.39 (5)

-

4.57

-

3.13 to 5.48

-

Water Solubility

-

3.69e-06 (4)

-

2.63e-06

-

1.78e-07 to 9.31e-06

mol/L

Density

-

1.27 (1)

- - - -

g/cm^3

Flash Point

-

305 (2)

-

305

-

295 to 315

°C

Melting Point

-

154 (4)

-

131

-

66.3 to 287

°C

Boiling Point

-

505 (4)

-

519

-

322 to 659

°C

Vapor Pressure

-

2.51e-08 (4)

-

4.20e-09

-

2.92e-14 to 9.21e-08

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

7.12e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.39 (5)

4.57

3.13 to 5.48

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.57

Not Available

Not Available

NICEATM

3.13

Not Available

Available

ACD/Labs Consensus

3.93

Not Available

Not Available

ACD/Labs

4.83

Not Available

Not Available

OPERA

5.48

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.69e-06 (4)

2.63e-06

1.78e-07 to 9.31e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.78e-07 mol/L

Not Available

Not Available

NICEATM

5.06e-06 mol/L

Not Available

Available

OPERA

1.93e-07 mol/L

OPERA Model Report

Available

TEST

9.31e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.27 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

305 (2)

305

295 to 315

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

315 °C

Not Available

Not Available

TEST

295 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

154 (4)

131

66.3 to 287

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

287 °C

Not Available

Not Available

NICEATM

66.3 °C

Not Available

Available

OPERA

103 °C

OPERA Model Report

Available

TEST

159 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

505 (4)

519

322 to 659

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

659 °C

Not Available

Not Available

NICEATM

322 °C

Not Available

Available

ACD/Labs

598 °C

Not Available

Not Available

OPERA

440 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.51e-08 (4)

4.20e-09

2.92e-14 to 9.21e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.21e-08 mmHg

Not Available

Available

ACD/Labs

2.92e-14 mmHg

Not Available

Not Available

OPERA

9.94e-10 mmHg

OPERA Model Report

Available

TEST

7.40e-09 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

7.12e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.12e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

54700 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.79e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.48 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.74 (1)

- - - -

days

Bioconcentration Factor

-

49.5 (3)

-

50.6

-

2.91 to 95.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

54700 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

54700 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.79e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.79e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.48 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.74 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.74 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

49.5 (3)

50.6

2.91 to 95.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

95.1

Not Available

Available

OPERA

50.6

OPERA Model Report

Available

TEST

2.91

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzoic acid, 2-(acetyloxy)-, (4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl ester
(4-Butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 2-(acetyloxy)benzoate
42190-60-3 Active CAS-RN
BRN 0733587
(4-Butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl 2-(acetyloxy)benzoate
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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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