ChemSpider 2D Image | 2-amino-3-ketobutyric acid | C4H7NO3

2-amino-3-ketobutyric acid

  • Molecular FormulaC4H7NO3
  • Average mass117.103 Da
  • Monoisotopic mass117.042595 Da
  • ChemSpider ID389046
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Amino-3-oxobutanoic acid [ACD/IUPAC Name]
(2S)-2-Amino-3-oxobutansäure [German] [ACD/IUPAC Name]
2-amino-3-ketobutyric acid
Acide (2S)-2-amino-3-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-amino-3-oxo-, (2S)- [ACD/Index Name]
L-2-Amino-3-oxobutanoic acid
&α;-amino-&β;-ketobutyrate
(2S)-2-ammonio-3-oxobutanoate
(2S)-2-azaniumyl-3-oxobutanoate
(S)-2-Amino-3-oxobutanoate
More...

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

C03508 [DBID]
  • Miscellaneous
    • Chemical Class:

      An <stereo>L</stereo>-<locant>alpha</locant>-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of <stereo>L</stereo>-2-amino-3-oxobutanoic acid. It is the majo r microspecies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI CHEBI:40673, CHEBI:78948
      An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-2-amino-3-oxobutanoic acid. It is the majo; r microspecies at pH 7.3 (according to Marvin v 6 .2.0.). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78948

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 276.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.6±6.0 kJ/mol
Flash Point: 120.7±25.9 °C
Index of Refraction: 1.480
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -3.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 90.4±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) =  -3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000198 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: -3.79 (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 :   7.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.727E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.79  (KowWin est)
  Log Kaw used:  -10.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9251
   Biowin2 (Non-Linear Model)     :   0.9338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3069  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0854  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6457
   Biowin6 (MITI Non-Linear Model):   0.6788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5628
 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):  0.0264 Pa (0.000198 mm Hg)
  Log Koa (Koawin est  ): 6.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  1.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00409 
       Mackay model           :  0.00901 
       Octanol/air (Koa) model:  0.000103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7706 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00655 (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: -3.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.381E+008  hours   (3.492E+007 days)
    Half-Life from Model Lake : 9.143E+009  hours   (3.809E+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       2.68e-005       8.08         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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