ChemSpider 2D Image | (4S)-4-(Diphenylmethyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline | C23H27NO4

(4S)-4-(Diphenylmethyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline

  • Molecular FormulaC23H27NO4
  • Average mass381.465 Da
  • Monoisotopic mass381.194000 Da
  • ChemSpider ID2042776

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S)-4-(Diphenylmethyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-prolin [German] [ACD/IUPAC Name]
(4S)-4-(Diphenylmethyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline [ACD/IUPAC Name]
(4S)-4-(Diphénylméthyl)-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-proline [French] [ACD/IUPAC Name]
1-(1,1-Dimethylethyl) (2S,4S)-4-(diphenylmethyl)-1,2-pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 4-(diphenylmethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4S)- [ACD/Index Name]
959573-18-3 [RN]
(2S,4S)-4-Benzhydryl-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
[959573-18-3] [RN]
Boc-(S)-γ-benzhydryl-L-proline
Boc-Pro(4-Bzh)-OH
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 525.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 271.8±28.2 °C
    Index of Refraction: 1.577
    Molar Refractivity: 106.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 42.97
    ACD/KOC (pH 5.5): 183.82
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.58
    Polar Surface Area: 67 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 321.3±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-010  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  0.5088
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46554 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.179E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -10.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8451
   Biowin2 (Non-Linear Model)     :   0.8451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0794
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3105
 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):  6.17E-006 Pa (4.63E-008 mm Hg)
  Log Koa (Koawin est  ): 15.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  1.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6794 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.46E+004
      Log Koc:  4.649 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.964E-020  L/mol-sec
  Kb Half-Life at pH 8: 1.118E+018  years  
  Kb Half-Life at pH 7: 1.118E+019  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.57E+009  hours   (1.071E+008 days)
    Half-Life from Model Lake : 2.803E+010  hours   (1.168E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       7.34e-005       7.86         1000       
   Water     8.04            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  19.2            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

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