ChemSpider 2D Image | (S)-4-Aminovaleric acid | C5H11NO2

(S)-4-Aminovaleric acid

  • Molecular FormulaC5H11NO2
  • Average mass117.146 Da
  • Monoisotopic mass117.078979 Da
  • ChemSpider ID4472393
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4S)-4-Aminopentanoic acid [ACD/IUPAC Name]
(4S)-4-Aminopentansäure [German] [ACD/IUPAC Name]
(4S)-4-Aminovaleric acid
(S)-4-Aminopentanoic acid
(S)-4-Aminovaleric acid
1558-59-4 [RN]
Acide (4S)-4-aminopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 4-amino-, (4S)- [ACD/Index Name]
Pentanoic acid, 4-amino-, (S)-
ZY1&2VQ &&S Form [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G98ZJ0KD1D [DBID]
LMFA01100022 [DBID]
UNII:G98ZJ0KD1D [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 241.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 52.6±6.0 kJ/mol
    Flash Point: 99.5±22.6 °C
    Index of Refraction: 1.464
    Molar Refractivity: 30.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.29
    ACD/LogD (pH 5.5): -2.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 12.0±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 109.7±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) =  -3.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  403.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  264.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.63E-008  (Modified Grain method)
        Subcooled liquid VP: 6.84E-006 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):  4.585e+005
           log Kow used: -3.18 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  4.05e+005 mg/L (25 deg C)
            Exper. Ref:  BEILSTEIN
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
        Wat Sol (Exper. database match) =  405000.00
           Exper. Ref:  BEILSTEIN
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.32E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.480E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.18  (KowWin est)
      Log Kaw used:  -8.268  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.088
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9183
       Biowin2 (Non-Linear Model)     :   0.9568
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.3293  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.1076  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6266
       Biowin6 (MITI Non-Linear Model):   0.6840
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0067
     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):  0.000912 Pa (6.84E-006 mm Hg)
      Log Koa (Koawin est  ): 5.088
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00329 
           Octanol/air (Koa) model:  3.01E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.106 
           Mackay model           :  0.208 
           Octanol/air (Koa) model:  2.4E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  46.1536 E-12 cm3/molecule-sec
          Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.781 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.743
          Log Koc:  0.676 
    
     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: -3.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.801E+006  hours   (2E+005 days)
        Half-Life from Model Lake : 5.237E+007  hours   (2.182E+006 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       0.00572         5.56         1000       
       Water     34.5            208          1000       
       Soil      65.4            416          1000       
       Sediment  0.0597          1.87e+003    0          
         Persistence Time: 386 hr
    
    
    
    
                        

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