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


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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
(S)-METHYLN-TERT-BUTOXYCARBONYL-3-(4-BIPHENYLYL)-2-AMINOPROPIONATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

39072_FLUKA [DBID]
464546_ALDRICH [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:
       Esters

 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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