ChemSpider 2D Image | 1-(1,1-Dimethylethyl) (3S,4R)-4-(3-cyanophenyl)-1,3-pyrrolidinedicarboxylate | C17H20N2O4

1-(1,1-Dimethylethyl) (3S,4R)-4-(3-cyanophenyl)-1,3-pyrrolidinedicarboxylate

  • Molecular FormulaC17H20N2O4
  • Average mass316.352 Da
  • Monoisotopic mass316.142303 Da
  • ChemSpider ID2042880

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4R)-4-(3-Cyanophenyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
(3S,4R)-4-(3-Cyanphenyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
1-(1,1-Dimethylethyl) (3S,4R)-4-(3-cyanophenyl)-1,3-pyrrolidinedicarboxylate
1,3-Pyrrolidinedicarboxylic acid, 4-(3-cyanophenyl)-, 1-(1,1-dimethylethyl) ester, (3S,4R)- [ACD/Index Name]
959580-33-7 [RN]
Acide (3S,4R)-4-(3-cyanophényl)-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
(±)-trans-1-(t-Butoxycarbonyl)-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
(3R,4S)-1-(tert-Butoxycarbonyl)-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
(3S,?4R)?-4-?(3-?cyanophenyl)?-1,?3-?Pyrrolidinedicarboxy?lic acid 1-?(1,?1-?dimethylethyl) ester
(3S,4R)-1-(tert-butoxycarbonyl)-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
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: 486.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 247.7±28.7 °C
    Index of Refraction: 1.576
    Molar Refractivity: 82.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 2.88
    ACD/KOC (pH 5.5): 31.70
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 91 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 57.1±5.0 dyne/cm
    Molar Volume: 250.5±5.0 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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-008  (Modified Grain method)
    Subcooled liquid VP: 5.19E-007 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):  39.42
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -13.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9269
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1242
   Biowin6 (MITI Non-Linear Model):   0.0364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2138
 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):  6.92E-005 Pa (5.19E-007 mm Hg)
  Log Koa (Koawin est  ): 16.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0434 
       Octanol/air (Koa) model:  2.72E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.61 
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6433 E-12 cm3/molecule-sec
      Half-Life =     0.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  372
      Log Koc:  2.571 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.497E-017  L/mol-sec
  Kb Half-Life at pH 8: 4.884E+014  years  
  Kb Half-Life at pH 7: 4.884E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.181E+011  hours   (2.159E+010 days)
    Half-Life from Model Lake : 5.652E+012  hours   (2.355E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       4.89e-008       13.8         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement