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ChemSpider 2D Image | (S)-(+)-2-Aminobutyric Acid | C4H9NO2

(S)-(+)-2-Aminobutyric Acid

  • Molecular FormulaC4H9NO2
  • Average mass103.120 Da
  • Monoisotopic mass103.063332 Da
  • ChemSpider ID72524

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-(+)-2-Aminobutyric Acid
(+)-2-Aminobutanoic acid
(+)-2-Aminobutyric acid
(+)-α-Aminobutyric acid
(2S)-2-Aminobutanoic acid [ACD/IUPAC Name]
(2S)-2-Aminobutansäure [German] [ACD/IUPAC Name]
(S)-(+)-2-Amino-n-butyric acid
(S)-2 aminobutyric acid
(S)-2-Aminobutanoic acid
(S)-2-Aminobutyrate
More...

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

0QAJ5KN9IM [DBID]
MFCD00064415 [DBID]
A1879_SIGMA [DBID]
A2536_SIGMA [DBID]
C02356 [DBID]
CHEBI:35619 [DBID]
nchembio856-comp2 [DBID]
NSC 97060 [DBID]
ZINC00901351 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 215.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 49.8±6.0 kJ/mol
Flash Point: 83.9±22.6 °C
Index of Refraction: 1.462
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): -2.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 93.2±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) =  -2.50
    Log Kow (Exper. database match) =  -2.54
       Exper. Ref:  Tsai,RS et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-009  (Modified Grain method)
    MP  (exp database):  305 dec deg C
    Subcooled liquid VP: 1.31E-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):  1.438e+005
       log Kow used: -2.54 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.11e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  2e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.494e+005 mg/L
    Wat Sol (Exper. database match) =  211000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  200000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.087E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.54  (exp database)
  Log Kaw used:  -7.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9250
   Biowin2 (Non-Linear Model)     :   0.9643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3603  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1278  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6190
   Biowin6 (MITI Non-Linear Model):   0.6787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9807
 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):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 4.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  8.75E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4798 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.75
      Log Koc:  0.439 

 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: -2.54 (expkow database)

 Volatilization from Water:
    Henry LC:  1.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.003E+005  hours   (1.251E+004 days)
    Half-Life from Model Lake : 3.276E+006  hours   (1.365E+005 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       0.0956          6.5          1000       
   Water     35.2            208          1000       
   Soil      64.7            416          1000       
   Sediment  0.0608          1.87e+003    0          
     Persistence Time: 369 hr

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