ChemSpider 2D Image | H-D-ALA-PHE-OH | C12H16N2O3

H-D-ALA-PHE-OH

  • Molecular FormulaC12H16N2O3
  • Average mass236.267 Da
  • Monoisotopic mass236.116089 Da
  • ChemSpider ID5360533
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S)-2-{[(2R)-2-Ammoniopropanoyl]amino}-3-phenylpropanoat [German] [ACD/IUPAC Name]
(2S)-2-{[(2R)-2-Ammoniopropanoyl]amino}-3-phenylpropanoate [ACD/IUPAC Name]
(2S)-2-{[(2R)-2-Ammoniopropanoyl]amino}-3-phénylpropanoate [French] [ACD/IUPAC Name]
2-Propanaminium, 1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-, inner salt, (2R)- [ACD/Index Name]
3061-95-8 [RN]
H-D-ALA-PHE-OH
(2S)-2-[(2R)-2-aminopropanamido]-3-phenylpropanoic acid
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
(2S)-2-[[(2R)-2-Azaniumylpropanoyl]amino]-3-phenylpropanoate
(S)-2-((R)-2-Aminopropanamido)-3-phenylpropanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01575525 [DBID]

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

    Density:
    Boiling Point: 487.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 248.7±28.7 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): -2.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 97 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  0.45
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  473.51  (Adapted Stein & Brown method)
        Melting Pt (deg C):  303.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.93E-011  (Modified Grain method)
        Subcooled liquid VP: 1.27E-007 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):  1.163e+004
           log Kow used: 0.45 (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 :   1.06E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.654E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.45  (KowWin est)
      Log Kaw used:  -13.363  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.813
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2545
       Biowin2 (Non-Linear Model)     :   0.9985
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9590  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0775  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2348
       Biowin6 (MITI Non-Linear Model):   0.0942
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1598
     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):  1.69E-005 Pa (1.27E-007 mm Hg)
      Log Koa (Koawin est  ): 13.813
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.177 
           Octanol/air (Koa) model:  16 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.865 
           Mackay model           :  0.934 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  54.4134 E-12 cm3/molecule-sec
          Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.359 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  116.9
          Log Koc:  2.068 
    
     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: 0.45 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  8.49E+011  hours   (3.538E+010 days)
        Half-Life from Model Lake : 9.262E+012  hours   (3.859E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       4.2e-007        4.72         1000       
       Water     37.6            360          1000       
       Soil      62.4            720          1000       
       Sediment  0.0705          3.24e+003    0          
         Persistence Time: 589 hr
    
    
    
    
                        

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