ChemSpider 2D Image | MFCD00021722 | C4H6N2O2


  • Molecular FormulaC4H6N2O2
  • Average mass114.103 Da
  • Monoisotopic mass114.042931 Da
  • ChemSpider ID388802
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-2-Amino-3-cyanopropanoic acid [ACD/IUPAC Name]
(2S)-2-Amino-3-cyanpropansäure [German] [ACD/IUPAC Name]
6232-19-5 [RN]
Acide (2S)-2-amino-3-cyanopropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-amino-3-cyano-, (2S)- [ACD/Index Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C02512 [DBID]
CHEBI:16934 [DBID]
ZINC00901380 [DBID]
  • Miscellaneous
    • Chemical Class:

      A cyanoamino acid that is the 3-cyano-derivative of <stereo>L</stereo>-alanine. ChEBI CHEBI:16934, CHEBI:77860
      A cyanoamino acid that is the 3-cyano-derivative of L-alanine. ChEBI, CHEBI:16934
      An <stereo>L</stereo>-<locant>alpha</locant>-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-cyano-<stereo>L</stereo>-alanine. It is the major microspec ies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI CHEBI:16934, CHEBI:77860
      An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-cyano-L-alanine. It is the major microspec; ies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI
      An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-cyano-L-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI CHEBI:77860
    • Compound Source:

      Aegilops tauschii PlantCyc CPD-603
      Amaranthus hypochondriacus PlantCyc CPD-603
      Amborella trichopoda PlantCyc CPD-603
      Anacardium occidentale PlantCyc CPD-603
      Ananas comosus PlantCyc CPD-603
      Aquilegia coerulea PlantCyc CPD-603
      Arabidopsis halleri PlantCyc CPD-603
      Arabidopsis lyrata PlantCyc CPD-603
      Arabidopsis thaliana col PlantCyc CPD-603
      Asparagus officinalis PlantCyc CPD-603
      Beta vulgaris subsp. vulgaris PlantCyc CPD-603
      Boechera stricta PlantCyc CPD-603
      Brachypodium distachyon PlantCyc CPD-603
      Brassica napus PlantCyc CPD-603
      Brassica oleracea var. capitata PlantCyc CPD-603
      Brassica oleracea var. oleracea PlantCyc CPD-603
      Brassica rapa FPsc PlantCyc CPD-603
      Brassica rapa subsp. pekinensis PlantCyc CPD-603
      Calotropis gigantea PlantCyc CPD-603
      Camptotheca acuminata PlantCyc CPD-603
      Cannabis sativa PlantCyc CPD-603
      Capsella grandiflora PlantCyc CPD-603
      Capsella rubella PlantCyc CPD-603
      Capsicum annuum PlantCyc CPD-603
      Carica papaya PlantCyc CPD-603
      Catharanthus roseus PlantCyc CPD-603
      Chenopodium quinoa PlantCyc CPD-603
      Cicer arietinum PlantCyc CPD-603
      Citrus clementina PlantCyc CPD-603
      Citrus sinensis PlantCyc CPD-603
      Corchorus capsularis PlantCyc CPD-603
      Cucumis sativus PlantCyc CPD-603
      Daucus carota subsp. sativus PlantCyc CPD-603
      Dianthus caryophyllus PlantCyc CPD-603
      Dioscorea rotundata PlantCyc CPD-603
      Eucalyptus grandis PlantCyc CPD-603
      Eutrema salsugineum PlantCyc CPD-603
      Fragaria vesca subsp. vesca PlantCyc CPD-603
      Glycine max PlantCyc CPD-603
      Gossypium raimondii PlantCyc CPD-603
      Helianthus annuus PlantCyc CPD-603
      Hordeum vulgare subsp. vulgare PlantCyc CPD-603
      Kalanchoe fedtschenkoi PlantCyc CPD-603
      Leersia perrieri PlantCyc CPD-603
      Linum usitatissimum PlantCyc CPD-603
      Lotus japonicus PlantCyc CPD-603
      Malus domestica PlantCyc CPD-603
      Manihot esculenta PlantCyc CPD-603
      Marchantia polymorpha PlantCyc CPD-603
      Medicago truncatula PlantCyc CPD-603
      Mimulus guttatus PlantCyc CPD-603
      Miscanthus sinensis PlantCyc CPD-603
      Musa acuminata PlantCyc CPD-603
      Nicotiana tabacum PlantCyc CPD-603
      Olea europaea var. sylvestris PlantCyc CPD-603
      Oropetium thomaeum PlantCyc CPD-603
      Oryza brachyantha PlantCyc CPD-603
      Oryza glaberrima PlantCyc CPD-603
      Oryza punctata PlantCyc CPD-603
      Oryza rufipogon PlantCyc CPD-603
      Oryza sativa Japonica Group PlantCyc CPD-603
      Panicum hallii PlantCyc CPD-603
      Panicum virgatum PlantCyc CPD-603
      Petunia axillaris PlantCyc CPD-603
      Phaseolus vulgaris PlantCyc CPD-603
      Physcomitrella patens PlantCyc CPD-603
      Populus trichocarpa PlantCyc CPD-603
      Prunus persica PlantCyc CPD-603
      Ricinus communis PlantCyc CPD-603
      Rosa chinensis PlantCyc CPD-603
      Rosa multiflora PlantCyc CPD-603
      Salvia miltiorrhiza PlantCyc CPD-603
      Selaginella moellendorffii PlantCyc CPD-603
      Setaria italica PlantCyc CPD-603
      Setaria viridis PlantCyc CPD-603
      Solanum lycopersicum PlantCyc CPD-603
      Solanum melongena PlantCyc CPD-603
      Solanum pennellii PlantCyc CPD-603
      Solanum tuberosum PlantCyc CPD-603
      Sorghum bicolor PlantCyc CPD-603
      Sphagnum fallax PlantCyc CPD-603
      Spinacia oleracea PlantCyc CPD-603
      Spirodela polyrhiza PlantCyc CPD-603
      Thellungiella parvula PlantCyc CPD-603
      Theobroma cacao PlantCyc CPD-603
      Trifolium pratense PlantCyc CPD-603
      Triticum aestivum PlantCyc CPD-603
      Triticum urartu PlantCyc CPD-603
      Vitis vinifera PlantCyc CPD-603
      Zea mays subsp. mays PlantCyc CPD-603
      Zostera marina PlantCyc CPD-603

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 368.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.5±6.0 kJ/mol
Flash Point: 176.4±25.1 °C
Index of Refraction: 1.502
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.72
ACD/LogD (pH 5.5): -3.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 67.0±3.0 dyne/cm
Molar Volume: 86.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-007  (Modified Grain method)
    Subcooled liquid VP: 5.32E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.759E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.97  (KowWin est)
  Log Kaw used:  -10.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2267
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2537  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0468  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6575
   Biowin6 (MITI Non-Linear Model):   0.6560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0603
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00709 Pa (5.32E-005 mm Hg)
  Log Koa (Koawin est  ): 6.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000423 
       Octanol/air (Koa) model:  1.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  8.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3621 E-12 cm3/molecule-sec
      Half-Life =     4.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+009  hours   (4.21E+007 days)
    Half-Life from Model Lake : 1.102E+010  hours   (4.592E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.24e-005       109          1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr


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