ChemSpider 2D Image | (2R,3S)-3-Amino-2-hydroxy-4-phenylbutanoic acid | C10H13NO3

(2R,3S)-3-Amino-2-hydroxy-4-phenylbutanoic acid

  • Molecular FormulaC10H13NO3
  • Average mass195.215 Da
  • Monoisotopic mass195.089539 Da
  • ChemSpider ID2320520
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3S)-3-Amino-2-hydroxy-4-phenylbutanoic acid [ACD/IUPAC Name]
(2R,3S)-3-Amino-2-hydroxy-4-phenylbutansäure [German] [ACD/IUPAC Name]
Acide (2R,3S)-3-amino-2-hydroxy-4-phénylbutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, β-amino-α-hydroxy-, (αR,βS)- [ACD/Index Name]
(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyric acid
62023-63-6 [RN]
76647-67-1 [RN]
Benzenebutanoic acid, β-amino-α-hydroxy-, (R*,S*)-
CS-15568
β-Amino-α-hydroxybenzenebutanoic acid

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 428.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 213.0±28.7 °C
    Index of Refraction: 1.595
    Molar Refractivity: 51.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): -1.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 151.8±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) =  -3.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  436.88  (Adapted Stein & Brown method)
        Melting Pt (deg C):  297.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
        Subcooled liquid VP: 1.5E-008 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):  5.335e+005
           log Kow used: -3.67 (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 :   1.25E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.596E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.67  (KowWin est)
      Log Kaw used:  -10.292  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.622
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2226
       Biowin2 (Non-Linear Model)     :   0.9959
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2639  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.0607  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3910
       Biowin6 (MITI Non-Linear Model):   0.2730
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6205
     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):  2E-006 Pa (1.5E-008 mm Hg)
      Log Koa (Koawin est  ): 6.622
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.5 
           Octanol/air (Koa) model:  1.03E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.982 
           Mackay model           :  0.992 
           Octanol/air (Koa) model:  8.22E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  61.2134 E-12 cm3/molecule-sec
          Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.097 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: -3.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.544E+008  hours   (2.727E+007 days)
        Half-Life from Model Lake : 7.139E+009  hours   (2.975E+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       0.0058          4.19         1000       
       Water     34.5            208          1000       
       Soil      65.4            416          1000       
       Sediment  0.0597          1.87e+003    0          
         Persistence Time: 385 hr
    
    
    
    
                        

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