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beta-N-Methylamino-L-alanine
15920-93-1 | DTXSID60166611

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID60166611'.

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Intrinsic Properties

Molecular Formula: C4H10N2O2

Average Mass: 118.136 g/mol

Monoisotopic Mass: 118.074228 g/mol

Structural Identifiers

IUPAC Name: 3-(Methylamino)-L-alanine

SMILES: CNC[C@H](N)C(O)=O

InChI String: InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1

InChIKey: UJVHVMNGOZXSOZ-VKHMYHEASA-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/DTXSID60166611 (accessed July 16, 2018), beta-N-Methylamino-L-alanine

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

-

-2.14 (5)

-

-1.19

-

-4.00 to -0.849

-

Water Solubility

-

5.94 (3)

-

2.90

-

2.29 to 12.7

mol/L

Density

-

1.14 (2)

-

1.14

-

1.11 to 1.16

g/cm^3

Flash Point

-

125 (2)

-

125

-

124 to 126

°C

Melting Point

-

197 (4)

-

202

-

87.8 to 294

°C

Boiling Point

-

288 (5)

-

261

-

233 to 414

°C

Surface Tension

-

40.0 (2)

-

40.0

-

32.9 to 47.2

dyn/cm

Thermal Conductivity

-

232 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.91e-04 (4)

-

1.89e-04

-

3.78e-06 to 7.83e-04

mmHg

Viscosity

-

8.53 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.77 (1)

- - - - -

Henry's Law

-

1.09e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.49 (1)

- - - - -

Molar Refractivity

-

29.2 (1)

- - - -

cm^3

Molar Volume

-

102 (1)

- - - -

cm^3

Polarizability

-

11.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-2.14 (5)

-1.19

-4.00 to -0.849

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-4.00

Not Available

Not Available

NICEATM

-3.80

Not Available

Available

ACD/Labs Consensus

-0.869

Not Available

Not Available

ACD/Labs

-0.849

Not Available

Not Available

OPERA

-1.19

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.94 (3)

2.90

2.29 to 12.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

12.7 mol/L

Not Available

Available

OPERA

2.90 mol/L

OPERA Model Report

Available

TEST

2.29 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.14 (2)

1.14

1.11 to 1.16

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.16 g/cm^3

Not Available

Not Available

TEST

1.11 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

125 (2)

125

124 to 126

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

126 °C

Not Available

Not Available

TEST

124 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

197 (4)

202

87.8 to 294

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

294 °C

Not Available

Not Available

NICEATM

218 °C

Not Available

Available

TEST

186 °C

TEST Report

Not Available

OPERA

87.8 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

288 (5)

261

233 to 414

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

414 °C

Not Available

Not Available

NICEATM

250 °C

Not Available

Available

ACD/Labs

284 °C

Not Available

Not Available

TEST

233 °C

TEST Report

Not Available

OPERA

261 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

40.0 (2)

40.0

32.9 to 47.2

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.2 dyn/cm

Not Available

Not Available

TEST

32.9 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

232 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

232 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.91e-04 (4)

1.89e-04

3.78e-06 to 7.83e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.97e-05 mmHg

Not Available

Available

ACD/Labs

7.83e-04 mmHg

Not Available

Not Available

TEST

3.49e-04 mmHg

TEST Report

Not Available

OPERA

3.78e-06 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

8.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

8.53 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.77 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.77

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.09e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.09e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

29.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

102 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

102 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

11.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

11.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

9.75 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.00e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.59e-02 (1)

- - - -

days

Bioconcentration Factor

-

1.32 (3)

-

5.44e-01

-

1.64e-01 to 3.26

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

9.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.75 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.00e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.00e-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

8.59e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.59e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.32 (3)

5.44e-01

1.64e-01 to 3.26

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.44e-01

Not Available

Available

TEST

1.64e-01

TEST Report

Not Available

OPERA

3.26

OPERA Model Report

Available

Found 12 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
beta-N-Methylamino-L-alanine
3-(Methylamino)-L-alanine
L-Alanine, 3-(methylamino)-
15920-93-1 Active CAS-RN
3-(Methylamino)-L-alanine
UNII-108SA6URTV FDA Registry Number
beta-(N-Methylamino)-L-alanine
Propionic acid, alpha-amino-beta-methylamino-
BMAA
L-alpha-amino-beta-(methylamino)propanoic acid
L-alpha-amino-beta-(methylamino)propionic acid
L-BMAA
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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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