ChemSpider 2D Image | Methyl-2-(S)-N-boc-amino-2-biphenyl propionate | C21H25NO4

Methyl-2-(S)-N-boc-amino-2-biphenyl propionate

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID8462351
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-(4-Biphénylyl)-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl (2S)-3-(4-biphenylyl)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoate [ACD/IUPAC Name]
Methyl (2S)-3-(biphenyl-4-yl)-2-[(tert-butoxycarbonyl)amino]propanoate (non-preferred name)
Methyl-(2S)-3-(4-biphenylyl)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoat [German] [ACD/IUPAC Name]
Methyl-2-(S)-N-boc-amino-2-biphenyl propionate
(S)-2-(Boc-amino)-3-(4-biphenylyl)propionic acid
(S)-Methyl 3-([1,1'-biphenyl]-4-yl)-2-((tert-butoxycarbonyl)amino)propanoate
(S)-Methyl N-tert-butoxycarbonyl-3-(4-biphenylyl)-2-aminopropionat
(S)-Methyl N-tert-butoxycarbonyl-3-(4-biphenylyl)-2-aminopropionate

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

39072_FLUKA [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 508.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.4±30.1 °C
    Index of Refraction: 1.538
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3744.03
    ACD/KOC (pH 5.5): 12571.58
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3743.00
    ACD/KOC (pH 7.4): 12568.13
    Polar Surface Area: 65 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 319.3±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) =  5.25
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  427.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  124.76  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.76E-007  (Modified Grain method)
        Subcooled liquid VP: 1.73E-006 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):  0.1894
           log Kow used: 5.25 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.72433 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.95E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.346E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.25  (KowWin est)
      Log Kaw used:  -8.488  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.738
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8309
       Biowin2 (Non-Linear Model)     :   0.9760
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2422  (months      )
       Biowin4 (Primary Survey Model) :   3.5404  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0082
       Biowin6 (MITI Non-Linear Model):   0.0283
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5729
     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):  0.000231 Pa (1.73E-006 mm Hg)
      Log Koa (Koawin est  ): 13.738
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.013 
           Octanol/air (Koa) model:  13.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.32 
           Mackay model           :  0.51 
           Octanol/air (Koa) model:  0.999 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  17.6304 E-12 cm3/molecule-sec
          Half-Life =     0.607 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.280 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.959E+004
          Log Koc:  4.695 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.629E-002  L/mol-sec
      Kb Half-Life at pH 8:     173.315  days   
      Kb Half-Life at pH 7:       4.745  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.341 (BCF = 2192)
           log Kow used: 5.25 (estimated)
     Volatilization from Water:
        Henry LC:  7.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.388E+007  hours   (5.785E+005 days)
        Half-Life from Model Lake : 1.515E+008  hours   (6.311E+006 days)
     Removal In Wastewater Treatment:
        Total removal:              84.19  percent
        Total biodegradation:        0.72  percent
        Total sludge adsorption:    83.47  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       0.000429        14.6         1000       
       Water     5.12            1.44e+003    1000       
       Soil      68.2            2.88e+003    1000       
       Sediment  26.6            1.3e+004     0          
         Persistence Time: 3.85e+003 hr

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