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Acetic acid, ((3-chloro-6-methyl-4-pyridazinyl)oxy)-
22390-55-2 | DTXSID90176920

Searched by CAS-RN: Found 1 result for '22390-55-2'.

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Intrinsic Properties

Molecular Formula: C7H7ClN2O3

Average Mass: 202.59 g/mol

Monoisotopic Mass: 202.014520 g/mol

Structural Identifiers

IUPAC Name: [(3-Chloro-6-methylpyridazin-4-yl)oxy]acetic acid

SMILES: CC1=CC(OCC(O)=O)=C(Cl)N=N1

InChI String: InChI=1S/C7H7ClN2O3/c1-4-2-5(7(8)10-9-4)13-3-6(11)12/h2H,3H2,1H3,(H,11,12)

InChIKey: LTZWBKYJDFECTK-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/DTXSID90176920 (accessed April 25, 2018), Acetic acid, ((3-chloro-6-methyl-4-pyridazinyl)oxy)-

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

-

2.54e-01 (5)

-

2.51e-01

-

-0.535 to 9.18e-01

-

Water Solubility

-

9.98e-02 (4)

-

9.34e-02

-

4.71e-03 to 2.08e-01

mol/L

Density

-

1.42 (1)

- - - -

g/cm^3

Flash Point

-

196 (2)

-

196

-

172 to 219

°C

Melting Point

-

152 (4)

-

149

-

125 to 187

°C

Boiling Point

-

350 (5)

-

322

-

308 to 439

°C

Vapor Pressure

-

2.08e-06 (4)

-

2.05e-06

-

1.78e-08 to 4.21e-06

mmHg

LogKoa: Octanol-Air

-

8.51 (1)

- - - - -

Henry's Law

-

1.25e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.54e-01 (5)

2.51e-01

-0.535 to 9.18e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.47

Not Available

Not Available

NICEATM

-0.535

Not Available

Available

ACD/Labs Consensus

2.51e-01

Not Available

Not Available

ACD/Labs

1.67e-01

Not Available

Not Available

OPERA

9.18e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.98e-02 (4)

9.34e-02

4.71e-03 to 2.08e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.08e-01 mol/L

Not Available

Not Available

NICEATM

1.75e-01 mol/L

Not Available

Available

OPERA

4.71e-03 mol/L

OPERA Model Report

Available

TEST

1.22e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.42 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.42 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

196 (2)

196

172 to 219

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

219 °C

Not Available

Not Available

TEST

172 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

152 (4)

149

125 to 187

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

143 °C

Not Available

Not Available

NICEATM

154 °C

Not Available

Available

OPERA

187 °C

OPERA Model Report

Available

TEST

125 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

350 (5)

322

308 to 439

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

372 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

ACD/Labs

439 °C

Not Available

Not Available

OPERA

308 °C

OPERA Model Report

Available

TEST

322 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.08e-06 (4)

2.05e-06

1.78e-08 to 4.21e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.21e-06 mmHg

Not Available

Available

ACD/Labs

1.78e-08 mmHg

Not Available

Not Available

OPERA

3.96e-06 mmHg

OPERA Model Report

Available

TEST

1.40e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.51

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.25e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.25e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

119 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.28e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.07e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.12 (3)

-

1.36

-

1.31 to 3.69

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

119 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

119 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.28e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.28e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.07e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.07e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.12 (3)

1.36

1.31 to 3.69

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.31

Not Available

Available

OPERA

3.69

OPERA Model Report

Available

TEST

1.36

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Acetic acid, ((3-chloro-6-methyl-4-pyridazinyl)oxy)-
[(3-Chloro-6-methylpyridazin-4-yl)oxy]acetic acid
Acetic acid, 2-[(3-chloro-6-methyl-4-pyridazinyl)oxy]-
22390-55-2 Active CAS-RN
5-23-11-00133 Beilstein Registry Number
BRN 1575613
((3-Chloro-6-methyl-4-pyridazinyl)oxy)acetic acid
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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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