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Alitame (Parent)
80863-62-3 | DTXSID3043780

Searched by Approved Name: Found 1 result for 'Alitame- parent'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C14H25N3O4S

Average Mass: 331.43 g/mol

Monoisotopic Mass: 331.156577 g/mol

Structural Identifiers

IUPAC Name: L-alpha-Aspartyl-N-(2,2,4,4-tetramethylthietan-3-yl)-D-alaninamide

SMILES: C[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)NC1C(C)(C)SC1(C)C

InChI String: InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1

InChIKey: IVBOUFAWPCPFTQ-SFYZADRCSA-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/DTXSID3043780 (accessed April 24, 2018), Alitame (Parent)

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

-

1.05e-01 (5)

-

-0.176

-

-0.941 to 1.17

-

Water Solubility

-

3.68e-02 (4)

-

3.27e-03

-

9.06e-06 to 1.40e-01

mol/L

Density

-

1.27 (2)

-

1.27

-

1.25 to 1.29

g/cm^3

Flash Point

-

333 (2)

-

333

-

322 to 345

°C

Melting Point

-

227 (4)

-

202

-

183 to 321

°C

Boiling Point

-

457 (5)

-

481

-

268 to 608

°C

Surface Tension

-

54.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.50e-10 (4)

-

6.07e-10

-

2.30e-16 to 1.79e-09

mmHg

LogKoa: Octanol-Air

-

9.41 (1)

- - - - -

Henry's Law

-

1.37e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

85.6 (1)

- - - -

cm^3

Molar Volume

-

265 (1)

- - - -

cm^3

Polarizability

-

33.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.05e-01 (5)

-0.176

-0.941 to 1.17

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.370

Not Available

Not Available

NICEATM

-0.176

Not Available

Available

ACD/Labs Consensus

8.45e-01

Not Available

Not Available

ACD/Labs

1.17

Not Available

Not Available

OPERA

-0.941

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.68e-02 (4)

3.27e-03

9.06e-06 to 1.40e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.46e-03 mol/L

Not Available

Not Available

NICEATM

9.06e-06 mol/L

Not Available

Available

OPERA

1.40e-01 mol/L

OPERA Model Report

Available

TEST

4.07e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (2)

1.27

1.25 to 1.29

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.25 g/cm^3

Not Available

Not Available

TEST

1.29 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

333 (2)

333

322 to 345

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

322 °C

Not Available

Not Available

TEST

345 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

227 (4)

202

183 to 321

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

321 °C

Not Available

Not Available

NICEATM

183 °C

Not Available

Available

OPERA

211 °C

OPERA Model Report

Available

TEST

192 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

457 (5)

481

268 to 608

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

594 °C

Not Available

Not Available

NICEATM

335 °C

Not Available

Available

ACD/Labs

608 °C

Not Available

Not Available

OPERA

268 °C

OPERA Model Report

Available

TEST

481 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

54.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.50e-10 (4)

6.07e-10

2.30e-16 to 1.79e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.67e-11 mmHg

Not Available

Available

ACD/Labs

2.30e-16 mmHg

Not Available

Not Available

OPERA

1.79e-09 mmHg

OPERA Model Report

Available

TEST

1.17e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.41

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.37e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.37e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

85.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

85.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

265 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

265 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

33.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

183 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.66e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.66 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.42e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.78 (3)

-

1.65

-

7.10e-01 to 2.97

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

183 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

183 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.66e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.66e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.66 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.42e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.42e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.78 (3)

1.65

7.10e-01 to 2.97

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.65

Not Available

Available

TEST

7.10e-01

TEST Report

Not Available

OPERA

2.97

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Alitame (Parent)
L-alpha-Aspartyl-N-(2,2,4,4-tetramethylthietan-3-yl)-D-alaninamide
D-Alaninamide, L-alpha-aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-
80863-62-3 Active CAS-RN
L-alpha-Aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-D-alaninamide
UNII-PCE8DAE750 FDA Registry Number
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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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