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Acifluorfen
50594-66-6 | DTXSID0020022

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID0020022'.

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Intrinsic Properties

Molecular Formula: C14H7ClF3NO5

Average Mass: 361.66 g/mol

Monoisotopic Mass: 360.996485 g/mol

Structural Identifiers

IUPAC Name: 5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid

SMILES: OC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O

InChI String: InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

InChIKey: NUFNQYOELLVIPL-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/DTXSID0020022 (accessed July 16, 2018), Acifluorfen

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

3.70 (1)

3.81 (5)

-

4.10

3.70

2.67 to 4.35

-

Water Solubility

3.32e-04 (1)

7.39e-05 (4)

-

6.50e-06

3.32e-04

3.22e-06 to 2.79e-04

mol/L

Density

-

1.59 (2)

-

1.59

-

1.57 to 1.61

g/cm^3

Flash Point

-

204 (2)

-

204

-

199 to 209

°C

Melting Point

150 (2)

154 (4)

150

146

150

137 to 186

°C

Boiling Point

-

383 (5)

-

409

-

316 to 443

°C

Surface Tension

-

49.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.96e-08 (4)

-

2.41e-08

-

1.15e-09 to 6.89e-08

mmHg

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

8.02e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

76.0 (1)

- - - -

cm^3

Molar Volume

-

230 (1)

- - - -

cm^3

Polarizability

-

30.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

3.70 (1)

-

3.70

Predicted

3.81 (5)

4.10

2.67 to 4.35

Experimental

Source

Result

PhysPropNCCT

3.70

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.17

Not Available

Not Available

NICEATM

2.67

Not Available

Available

ACD/Labs Consensus

4.10

Not Available

Not Available

ACD/Labs

4.35

Not Available

Not Available

OPERA

3.75

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

3.32e-04 (1)

-

3.32e-04

Predicted

7.39e-05 (4)

6.50e-06

3.22e-06 to 2.79e-04

Experimental

Source

Result

PhysPropNCCT

3.32e-04 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.11e-06 mol/L

Not Available

Not Available

NICEATM

8.89e-06 mol/L

Not Available

Available

TEST

3.22e-06 mol/L

TEST Report

Not Available

OPERA

2.79e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.59 (2)

1.59

1.57 to 1.61

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57 g/cm^3

Not Available

Not Available

TEST

1.61 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

204 (2)

204

199 to 209

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

209 °C

Not Available

Not Available

TEST

199 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

150 (2)

150

150

Predicted

154 (4)

146

137 to 186

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

150 °C

PhysPropNCCT

150 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

186 °C

Not Available

Not Available

NICEATM

137 °C

Not Available

Available

TEST

139 °C

TEST Report

Not Available

OPERA

152 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

383 (5)

409

316 to 443

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

443 °C

Not Available

Not Available

NICEATM

316 °C

Not Available

Available

ACD/Labs

422 °C

Not Available

Not Available

TEST

409 °C

TEST Report

Not Available

OPERA

322 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

49.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

49.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.96e-08 (4)

2.41e-08

1.15e-09 to 6.89e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.23e-08 mmHg

Not Available

Available

ACD/Labs

6.89e-08 mmHg

Not Available

Not Available

TEST

6.00e-09 mmHg

TEST Report

Not Available

OPERA

1.15e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.02e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.02e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

76.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

76.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

230 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

230 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

376 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.94e-01 (1)

- - - -

days

Bioconcentration Factor

-

315 (3)

-

64.4

-

5.02 to 876

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

376 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

376 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.94e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.94e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

315 (3)

64.4

5.02 to 876

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

876

Not Available

Available

TEST

64.4

TEST Report

Not Available

OPERA

5.02

OPERA Model Report

Available

Found 13 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Acifluorfen
5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-
50594-66-6 Active CAS-RN
Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-)
BRN 2953865
5-(2-Chloro-alapha,alpha,alpha-trifluoro-p-tolyloxy)-2-nitrobenzoic acid
EINECS 256-634-5
2-Nitro-5-(2-chloro-4-(trifluoromethyl)phenoxy)benzoic acid
UNII-OI60IB203A FDA Registry Number
5-(2-Chloro-alpha,alpha,alpha-trifluoro-p-tolyloxy)-2-nitrobenzoic acid
acifluorfene
94128-04-8 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

1428th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

4.33e-07

3.64e-05

Ages 12-19

3.74e-07

1.85e-05

Ages 20-65

3.03e-07

2.39e-05

Ages 65+

3.35e-07

2.21e-05

BMI > 30

3.21e-07

1.98e-05

BMI < 30

2.88e-07

1.76e-05

Repro. Age Females

2.01e-07

1.88e-05

Females

1.91e-07

1.42e-05

Males

3.17e-07

2.06e-05

Total

4.02e-07

2.38e-05

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