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1-Piperazinecarboxylic acid, 4-methyl-, 3-tert-butylphenyl ester
28329-34-2 | DTXSID70182569

Searched by CAS-RN: Found 1 result for '28329-34-2'.

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Intrinsic Properties

Molecular Formula: C16H24N2O2

Average Mass: 276.38 g/mol

Monoisotopic Mass: 276.183778 g/mol

Structural Identifiers

IUPAC Name: 3-tert-Butylphenyl 4-methylpiperazine-1-carboxylate

SMILES: CN1CCN(CC1)C(=O)OC1=CC=CC(=C1)C(C)(C)C

InChI String: InChI=1S/C16H24N2O2/c1-16(2,3)13-6-5-7-14(12-13)20-15(19)18-10-8-17(4)9-11-18/h5-7,12H,8-11H2,1-4H3

InChIKey: DGFUKZKJELRMIX-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/DTXSID70182569 (accessed June 21, 2018), 1-Piperazinecarboxylic acid, 4-methyl-, 3-tert-butylphenyl 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

-

3.30 (5)

-

3.43

-

2.76 to 3.78

-

Water Solubility

-

1.12e-03 (4)

-

1.02e-03

-

5.32e-04 to 1.93e-03

mol/L

Density

-

1.07 (1)

- - - -

g/cm^3

Flash Point

-

168 (2)

-

168

-

160 to 176

°C

Melting Point

-

102 (4)

-

102

-

76.4 to 128

°C

Boiling Point

-

340 (5)

-

345

-

308 to 368

°C

Vapor Pressure

-

6.73e-06 (4)

-

6.60e-06

-

6.22e-07 to 1.31e-05

mmHg

Viscosity

-

34.4 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.52 (1)

- - - - -

Henry's Law

-

1.89e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.30 (5)

3.43

2.76 to 3.78

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.08

Not Available

Not Available

NICEATM

2.76

Not Available

Available

ACD/Labs Consensus

3.43

Not Available

Not Available

ACD/Labs

3.78

Not Available

Not Available

OPERA

3.47

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.12e-03 (4)

1.02e-03

5.32e-04 to 1.93e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.46e-03 mol/L

Not Available

Not Available

NICEATM

5.32e-04 mol/L

Not Available

Available

OPERA

5.76e-04 mol/L

OPERA Model Report

Available

TEST

1.93e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.07 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

168 (2)

168

160 to 176

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

176 °C

Not Available

Not Available

TEST

160 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

102 (4)

102

76.4 to 128

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

128 °C

Not Available

Not Available

NICEATM

76.4 °C

Not Available

Available

OPERA

107 °C

OPERA Model Report

Available

TEST

96.8 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

340 (5)

345

308 to 368

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

353 °C

Not Available

Not Available

NICEATM

329 °C

Not Available

Available

ACD/Labs

368 °C

Not Available

Not Available

OPERA

345 °C

OPERA Model Report

Available

TEST

308 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.73e-06 (4)

6.60e-06

6.22e-07 to 1.31e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.22e-07 mmHg

Not Available

Available

ACD/Labs

1.31e-05 mmHg

Not Available

Not Available

OPERA

5.66e-06 mmHg

OPERA Model Report

Available

TEST

7.53e-06 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

34.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

34.4 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.52

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.89e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.89e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

849 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.30 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.15e-01 (1)

- - - -

days

Bioconcentration Factor

-

54.2 (3)

-

62.0

-

27.3 to 73.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

849 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

849 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.67e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.30 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.30 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.15e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.15e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

54.2 (3)

62.0

27.3 to 73.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

62.0

Not Available

Available

OPERA

27.3

OPERA Model Report

Available

TEST

73.5

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Piperazinecarboxylic acid, 4-methyl-, 3-tert-butylphenyl ester
3-tert-Butylphenyl 4-methylpiperazine-1-carboxylate
1-Piperazinecarboxylic acid, 4-methyl-, 3-(1,1-dimethylethyl)phenyl ester
28329-34-2 Active CAS-RN
BRN 0888267
4-Methyl-1-piperazinecarboxylic acid 3-tert-butylphenyl ester
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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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