ChemSpider 2D Image | beta-(2,2,3,3-~2~H_4_)Alanine | C3H3D4NO2

β-(2,2,3,3-2H4)Alanine

  • Molecular FormulaC3H3D4NO2
  • Average mass93.118 Da
  • Monoisotopic mass93.072784 Da
  • ChemSpider ID9019630
  • Non-standard isotope - Non-standard isotope


More details:






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

β-(2,2,3,3-2H4)Alanin [German] [ACD/IUPAC Name]
β-(2,2,3,3-2H4)Alanine [ACD/IUPAC Name]
β-(2,2,3,3-2H4)Alanine [French] [ACD/IUPAC Name]
β-alanine-2,2,3,3-d4 [ACD/Index Name]
116173-67-2 [RN]
3-Aminopropionic acid [ACD/IUPAC Name]
b-Alanine-2,2,3,3-d4
MFCD08704993
β-alanine-2,2,3,3-d4
β-Alanine-2,2,3,3-d4

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 237.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±6.0 kJ/mol
    Flash Point: 97.2±22.6 °C
    Index of Refraction: 1.463
    Molar Refractivity: 21.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.86
    ACD/LogD (pH 5.5): -3.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 8.3±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 76.4±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) =  -4.09
        Log Kow (Exper. database match) =  -3.05
           Exper. Ref:  Tsai,RS et al. (1991)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  387.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  256.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.41E-007  (Modified Grain method)
        MP  (exp database):  200 dec deg C
        Subcooled liquid VP: 1.69E-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):  4.285e+005
           log Kow used: -3.05 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  5.45e+005 mg/L (25 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
        Wat Sol (Exper. database match) =  545000.00
           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 :   7.48E-011  atm-m3/mole
       Group Method:   8.48E-012  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  6.593E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.05  (exp database)
      Log Kaw used:  -8.515  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.465
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9317
       Biowin2 (Non-Linear Model)     :   0.9706
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.3913  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.1480  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7604
       Biowin6 (MITI Non-Linear Model):   0.8406
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.2521
     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):  0.00225 Pa (1.69E-005 mm Hg)
      Log Koa (Koawin est  ): 5.465
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00133 
           Octanol/air (Koa) model:  7.16E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0459 
           Mackay model           :  0.0963 
           Octanol/air (Koa) model:  5.73E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  33.0656 E-12 cm3/molecule-sec
          Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.882 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.664
          Log Koc:  0.221 
    
     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: -3.05 (expkow database)
    
     Volatilization from Water:
        Henry LC:  8.48E-012 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 6.517E+007  hours   (2.715E+006 days)
        Half-Life from Model Lake : 7.109E+008  hours   (2.962E+007 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       0.000305        7.76         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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