ChemSpider 2D Image | Nalpha-[(Benzyloxy)carbonyl]-L-tyrosinamide | C17H18N2O4

Nα-[(Benzyloxy)carbonyl]-L-tyrosinamide

  • Molecular FormulaC17H18N2O4
  • Average mass314.336 Da
  • Monoisotopic mass314.126648 Da
  • ChemSpider ID5360595
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

19898-39-6 [RN]
Carbamic acid, N-[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]-, phenylmethyl ester [ACD/Index Name]
Nα-[(Benzyloxy)carbonyl]-L-tyrosinamid [German] [ACD/IUPAC Name]
Nα-[(Benzyloxy)carbonyl]-L-tyrosinamide [ACD/IUPAC Name]
Nα-[(Benzyloxy)carbonyl]-L-tyrosinamide [French] [ACD/IUPAC Name]
Phenylmethyl N-[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]carbamate
(S)-Benzyl (1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)carbamate
[19898-39-6] [RN]
95%
benzyl N-[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01576081 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 610.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 322.8±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 85.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.75
    ACD/KOC (pH 5.5): 227.21
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.69
    ACD/KOC (pH 7.4): 226.24
    Polar Surface Area: 102 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 244.4±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) =  1.31
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  504.23  (Adapted Stein & Brown method)
        Melting Pt (deg C):  214.57  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.61E-011  (Modified Grain method)
        Subcooled liquid VP: 2.73E-009 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):  2902
           log Kow used: 1.31 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8650.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.76E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.720E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.31  (KowWin est)
      Log Kaw used:  -13.813  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.123
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1862
       Biowin2 (Non-Linear Model)     :   0.9961
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4071  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7693  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1638
       Biowin6 (MITI Non-Linear Model):   0.0176
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5867
     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):  3.64E-007 Pa (2.73E-009 mm Hg)
      Log Koa (Koawin est  ): 15.123
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.24 
           Octanol/air (Koa) model:  326 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  71.8364 E-12 cm3/molecule-sec
          Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.787 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.421E+004
          Log Koc:  4.534 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
      Kb Half-Life at pH 8:      31.412  years  
      Kb Half-Life at pH 7:     314.117  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.312 (BCF = 2.05)
           log Kow used: 1.31 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.761E+012  hours   (1.15E+011 days)
        Half-Life from Model Lake : 3.012E+013  hours   (1.255E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.93  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.84  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       2.1e-006        3.57         1000       
       Water     36.3            900          1000       
       Soil      63.6            1.8e+003     1000       
       Sediment  0.0839          8.1e+003     0          
         Persistence Time: 1.13e+003 hr
    
    
    
    
                        

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