ChemSpider 2D Image | (4R)-4-(4-Chlorobenzyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline | C17H22ClNO4

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

  • Molecular FormulaC17H22ClNO4
  • Average mass339.814 Da
  • Monoisotopic mass339.123749 Da
  • ChemSpider ID2042701

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R)-4-(4-Chlorbenzyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-prolin [German] [ACD/IUPAC Name]
(4R)-4-(4-Chlorobenzyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline [ACD/IUPAC Name]
(4R)-4-(4-Chlorobenzyl)-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-proline [French] [ACD/IUPAC Name]
1-(1,1-Dimethylethyl) (2S,4R)-4-[(4-chlorophenyl)methyl]-1,2-pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 4-[(4-chlorophenyl)methyl]-, 1-(1,1-dimethylethyl) ester, (2S,4R)- [ACD/Index Name]
959576-35-3 [RN]
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(4-chlorobenzyl)pyrrolidine-2-carboxylic acid
[959576-35-3] [RN]
boc-(r)-γ-(4-chloro-benzyl)-l-proline
Boc-(R)-γ-(4-chloro-benzyl)-L-proline
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 472.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 239.5±25.9 °C
    Index of Refraction: 1.559
    Molar Refractivity: 87.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 13.81
    ACD/KOC (pH 5.5): 82.69
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.59
    Polar Surface Area: 67 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 269.5±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  2.314
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.087E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -9.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4263
   Biowin2 (Non-Linear Model)     :   0.0347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2725  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0446
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6170
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 14.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  52.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8612 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1835
      Log Koc:  3.264 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.639E+008  hours   (1.1E+007 days)
    Half-Life from Model Lake : 2.879E+009  hours   (1.199E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       5.05e-005       10.8         1000       
   Water     9.87            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  8.3             8.1e+003     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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