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Benzoic acid, 3,5-dichloro-4-isobutoxy-, hydrazide
24022-27-3 | DTXSID60178759

Searched by CAS-RN: Found 1 result for '24022-27-3'.

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Intrinsic Properties

Molecular Formula: C11H14Cl2N2O2

Average Mass: 277.15 g/mol

Monoisotopic Mass: 276.043233 g/mol

Structural Identifiers

IUPAC Name: 3,5-Dichloro-4-(2-methylpropoxy)benzohydrazide

SMILES: CC(C)COC1=C(Cl)C=C(C=C1Cl)C(=O)NN

InChI String: InChI=1S/C11H14Cl2N2O2/c1-6(2)5-17-10-8(12)3-7(4-9(10)13)11(16)15-14/h3-4,6H,5,14H2,1-2H3,(H,15,16)

InChIKey: UJMSJDLWECVNPP-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/DTXSID60178759 (accessed June 23, 2018), Benzoic acid, 3,5-dichloro-4-isobutoxy-, hydrazide

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

-

2.73 (5)

-

2.71

-

2.07 to 3.44

-

Water Solubility

-

1.47e-03 (4)

-

2.92e-04

-

1.24e-04 to 5.19e-03

mol/L

Density

-

1.34 (1)

- - - -

g/cm^3

Flash Point

-

212 (1)

- - - -

°C

Melting Point

-

160 (4)

-

161

-

139 to 180

°C

Boiling Point

-

348 (4)

-

338

-

303 to 414

°C

Vapor Pressure

-

4.04e-09 (2)

-

4.04e-09

-

1.11e-09 to 6.96e-09

mmHg

LogKoa: Octanol-Air

-

8.19 (1)

- - - - -

Henry's Law

-

1.61e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.73 (5)

2.71

2.07 to 3.44

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.14

Not Available

Not Available

NICEATM

2.71

Not Available

Available

ACD/Labs Consensus

2.31

Not Available

Not Available

ACD/Labs

3.44

Not Available

Not Available

OPERA

2.07

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.47e-03 (4)

2.92e-04

1.24e-04 to 5.19e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.24e-04 mol/L

Not Available

Not Available

NICEATM

1.26e-04 mol/L

Not Available

Available

OPERA

4.59e-04 mol/L

OPERA Model Report

Available

TEST

5.19e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.34 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

212 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

212 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

160 (4)

161

139 to 180

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

172 °C

Not Available

Not Available

NICEATM

180 °C

Not Available

Available

OPERA

139 °C

OPERA Model Report

Available

TEST

150 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

348 (4)

338

303 to 414

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

414 °C

Not Available

Not Available

NICEATM

305 °C

Not Available

Available

OPERA

303 °C

OPERA Model Report

Available

TEST

371 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.04e-09 (2)

4.04e-09

1.11e-09 to 6.96e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.11e-09 mmHg

Not Available

Available

OPERA

6.96e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.19

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.61e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.61e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

171 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.37e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

2.93 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.46e-01 (1)

- - - -

days

Bioconcentration Factor

-

166 (2)

-

166

-

35.8 to 295

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

171 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

171 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.37e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.37e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

2.93 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.93 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.46e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.46e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

166 (2)

166

35.8 to 295

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

295

Not Available

Available

OPERA

35.8

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzoic acid, 3,5-dichloro-4-isobutoxy-, hydrazide
3,5-Dichloro-4-(2-methylpropoxy)benzohydrazide
Benzoic acid, 3,5-dichloro-4-(2-methylpropoxy)-, hydrazide
24022-27-3 Active CAS-RN
Benzoic acid, 3,5-dichloro-4-(2-methylpropoxy)-, hydrazide
BRN 3061866
3,5-Dichloro-4-isobutoxybenzoic acid hydrazide
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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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