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

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

Wikipedia

Intrinsic Properties

Molecular Formula: C₄H₁₀N₂O₂

Find All Chemicals

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

Presence in Lists

Record Information

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID60166611 (accessed April 24, 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

Quality Control Notes

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

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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

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

PubChem Biological Activities

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Mass	Relative Abundance

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

Wikipedia

Intrinsic Properties

Structural Identifiers

Presence in Lists

Record Information

Quality Control Notes

Found 12 synonyms

National Health and Nutrition Examination Survey (NHANES) Inferences

Exposure Predictions

Chemical Activity Summary

Predictions

Assay

Assay Details

PubChem Biological Activities

ScrubChem

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

Chemistry Dashboard ❘ ALGALTOX

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

Wikipedia

Intrinsic Properties

Structural Identifiers

Linked Substances

Presence in Lists

Record Information

Quality Control Notes

Found 12 synonyms

National Health and Nutrition Examination Survey (NHANES) Inferences

Exposure Predictions

Chemical Activity Summary

Predictions

Assay

Assay Details

PubChem Biological Activities

ScrubChem

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

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