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4-Morpholineaceto-2',6'-xylidide, 4'-bromo-
17058-67-2 | DTXSID50168886

Searched by CAS-RN: Found 1 result for '17058-67-2'.

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Intrinsic Properties

Molecular Formula: C14H19BrN2O2

Average Mass: 327.222 g/mol

Monoisotopic Mass: 326.062991 g/mol

Structural Identifiers

IUPAC Name: N-(4-Bromo-2,6-dimethylphenyl)-2-(morpholin-4-yl)acetamide

SMILES: CC1=CC(Br)=CC(C)=C1NC(=O)CN1CCOCC1

InChI String: InChI=1S/C14H19BrN2O2/c1-10-7-12(15)8-11(2)14(10)16-13(18)9-17-3-5-19-6-4-17/h7-8H,3-6,9H2,1-2H3,(H,16,18)

InChIKey: UFQBXPSKASHCKN-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/DTXSID50168886 (accessed June 19, 2018), 4-Morpholineaceto-2',6'-xylidide, 4'-bromo-

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

-

2.35 (5)

-

2.55

-

1.18 to 3.37

-

Water Solubility

-

3.20e-03 (4)

-

2.90e-03

-

5.42e-04 to 6.43e-03

mol/L

Density

-

1.36 (2)

-

1.36

-

1.34 to 1.39

g/cm^3

Flash Point

-

221 (2)

-

221

-

218 to 223

°C

Melting Point

-

143 (4)

-

131

-

124 to 186

°C

Boiling Point

-

383 (5)

-

366

-

318 to 443

°C

Surface Tension

-

48.5 (1)

- - - -

dyn/cm

Thermal Conductivity

-

146 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

6.52e-08 (4)

-

5.72e-08

-

3.41e-10 to 1.46e-07

mmHg

Viscosity

-

111 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.8 (1)

- - - - -

Henry's Law

-

4.20e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

79.5 (1)

- - - -

cm^3

Molar Volume

-

236 (1)

- - - -

cm^3

Polarizability

-

31.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.35 (5)

2.55

1.18 to 3.37

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.18

Not Available

Not Available

NICEATM

1.79

Not Available

Available

ACD/Labs Consensus

2.55

Not Available

Not Available

ACD/Labs

3.37

Not Available

Not Available

OPERA

2.87

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.20e-03 (4)

2.90e-03

5.42e-04 to 6.43e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.55e-03 mol/L

Not Available

Not Available

NICEATM

6.43e-03 mol/L

Not Available

Available

OPERA

5.42e-04 mol/L

OPERA Model Report

Available

TEST

3.26e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.36 (2)

1.36

1.34 to 1.39

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.39 g/cm^3

Not Available

Not Available

TEST

1.34 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

221 (2)

221

218 to 223

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

218 °C

Not Available

Not Available

TEST

223 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

143 (4)

131

124 to 186

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

186 °C

Not Available

Not Available

NICEATM

127 °C

Not Available

Available

TEST

124 °C

TEST Report

Not Available

OPERA

135 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

383 (5)

366

318 to 443

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

443 °C

Not Available

Not Available

NICEATM

318 °C

Not Available

Available

ACD/Labs

437 °C

Not Available

Not Available

TEST

366 °C

TEST Report

Not Available

OPERA

350 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

48.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.5 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

146 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

146 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.52e-08 (4)

5.72e-08

3.41e-10 to 1.46e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.41e-10 mmHg

Not Available

Available

ACD/Labs

7.85e-08 mmHg

Not Available

Not Available

TEST

3.59e-08 mmHg

TEST Report

Not Available

OPERA

1.46e-07 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

111 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

111 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.8

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.20e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.20e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

79.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

79.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

236 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

236 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

31.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

370 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.96e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.22 (1)

- - - -

days

Bioconcentration Factor

-

20.5 (3)

-

18.4

-

15.6 to 27.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

370 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

370 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.96e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.96e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.22 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.22 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

20.5 (3)

18.4

15.6 to 27.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

27.5

Not Available

Available

TEST

15.6

TEST Report

Not Available

OPERA

18.4

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Morpholineaceto-2',6'-xylidide, 4'-bromo-
N-(4-Bromo-2,6-dimethylphenyl)-2-(morpholin-4-yl)acetamide
4-Morpholineacetamide, N-(4-bromo-2,6-dimethylphenyl)-
17058-67-2 Active CAS-RN
4'-Bromo-4-morpholineaceto-2',6'-xylidide
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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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