ChemSpider 2D Image | h-his(bzl)-oh | C13H15N3O2

h-his(bzl)-oh

  • Molecular FormulaC13H15N3O2
  • Average mass245.277 Da
  • Monoisotopic mass245.116425 Da
  • ChemSpider ID167604
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(S)-2-Amino-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid
1-(Phenylmethyl)-L-histidine
16832-24-9 [RN]
1-Benzyl-L-histidin [German] [ACD/IUPAC Name]
1-Benzyl-L-histidine [ACD/IUPAC Name]
1-Benzyl-L-histidine [French] [ACD/IUPAC Name]
26086-41-9 [RN]
h-his(bzl)-oh
L-Histidine, 1-(phenylmethyl)- [ACD/Index Name]
(2S)-2-AMINO-3-(1-BENZYL-1H-IMIDAZOL-4-YL)PROPANOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00038630 [DBID]
ZINC00402754 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 484.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 247.0±27.3 °C
    Index of Refraction: 1.627
    Molar Refractivity: 68.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): -2.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 81 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 191.7±7.0 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) =  -0.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  482.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  304.33  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.84E-011  (Modified Grain method)
        Subcooled liquid VP: 7.77E-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):  1417
           log Kow used: -0.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  905.64 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
           Imidazoles-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.45E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.330E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.96  (KowWin est)
      Log Kaw used:  -11.227  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.267
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0401
       Biowin2 (Non-Linear Model)     :   0.9748
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9933  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8591  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0923
       Biowin6 (MITI Non-Linear Model):   0.0387
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4553
     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):  1.04E-005 Pa (7.77E-008 mm Hg)
      Log Koa (Koawin est  ): 10.267
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.29 
           Octanol/air (Koa) model:  0.00454 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.913 
           Mackay model           :  0.959 
           Octanol/air (Koa) model:  0.266 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 134.5462 E-12 cm3/molecule-sec
          Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.954 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  240.6
          Log Koc:  2.381 
    
     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: -0.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.324E+009  hours   (2.635E+008 days)
        Half-Life from Model Lake : 6.899E+010  hours   (2.874E+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       9.43e-005       1.91         1000       
       Water     38.9            360          1000       
       Soil      61              720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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