ChemSpider 2D Image | N-Carbamoyl-L-alanine | C4H8N2O3

N-Carbamoyl-L-alanine

  • Molecular FormulaC4H8N2O3
  • Average mass132.118 Da
  • Monoisotopic mass132.053497 Da
  • ChemSpider ID1258080
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Alanine, N-(aminocarbonyl)- [ACD/Index Name]
N-Carbamoyl-L-alanin [German] [ACD/IUPAC Name]
N-Carbamoyl-L-alanine [ACD/IUPAC Name]
N-Carbamoyl-L-alanine [French] [ACD/IUPAC Name]
"ALANINE, N-(AMINOCARBONYL)-"
(2S)-2-(carbamoylamino)propanoic acid
(S)-2-ureidopropanoic acid
18409-49-9 [RN]
77340-50-2 [RN]
AC1LTMX3
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 304.2±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±6.0 kJ/mol
    Flash Point: 137.8±25.7 °C
    Index of Refraction: 1.502
    Molar Refractivity: 29.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.24
    ACD/LogD (pH 5.5): -3.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 11.6±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 99.2±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) =  -1.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  308.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  110.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000175  (Modified Grain method)
        Subcooled liquid VP: 0.00122 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):  3.145e+004
           log Kow used: -1.00 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  2.17e+004 mg/L (20 deg C)
            Exper. Ref:  BEILSTEIN
         Water Sol (Exper. database match) =  1.43e+004 mg/L ( deg C)
            Exper. Ref:  BEILSTEIN
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
        Wat Sol (Exper. database match) =  21700.00
           Exper. Ref:  BEILSTEIN
        Wat Sol (Exper. database match) =  14300.00
           Exper. Ref:  BEILSTEIN
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
           Ureas(substituted)-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.58E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.673E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.00  (KowWin est)
      Log Kaw used:  -11.190  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.190
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7573
       Biowin2 (Non-Linear Model)     :   0.8552
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2718  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.0427  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4500
       Biowin6 (MITI Non-Linear Model):   0.4417
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7774
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.163 Pa (0.00122 mm Hg)
      Log Koa (Koawin est  ): 10.190
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.84E-005 
           Octanol/air (Koa) model:  0.0038 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000666 
           Mackay model           :  0.00147 
           Octanol/air (Koa) model:  0.233 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.6528 E-12 cm3/molecule-sec
          Half-Life =     1.236 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    14.834 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00107 (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: -1.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.259E+009  hours   (1.775E+008 days)
        Half-Life from Model Lake : 4.647E+010  hours   (1.936E+009 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       5.57e-006       29.7         1000       
       Water     34.4            208          1000       
       Soil      65.5            416          1000       
       Sediment  0.0596          1.87e+003    0          
         Persistence Time: 387 hr
    
    
    
    
                        

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