ChemSpider 2D Image | Methyl (3S,4R)-1-benzyl-4-phenyl-3-pyrrolidinecarboxylate | C19H21NO2

Methyl (3S,4R)-1-benzyl-4-phenyl-3-pyrrolidinecarboxylate

  • Molecular FormulaC19H21NO2
  • Average mass295.375 Da
  • Monoisotopic mass295.157227 Da
  • ChemSpider ID9284343

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4R)-1-Benzyl-4-phényl-3-pyrrolidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 4-phenyl-1-(phenylmethyl)-, methyl ester, (3S,4R)- [ACD/Index Name]
Methyl (3S,4R)-1-benzyl-4-phenyl-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
Methyl-(3S,4R)-1-benzyl-4-phenyl-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
1820571-89-8 [RN]
87813-03-4 [RN]
HI-1994
methyl (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
MFCD28246311
MFCD28657028
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 402.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 134.3±19.6 °C
Index of Refraction: 1.581
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 11.11
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 79.62
ACD/KOC (pH 7.4): 553.01
Polar Surface Area: 30 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 259.9±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-007  (Modified Grain method)
    Subcooled liquid VP: 1.27E-005 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):  88.95
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.544 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.072E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -7.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8867
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1613
   Biowin6 (MITI Non-Linear Model):   0.0634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9537
 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):  0.00169 Pa (1.27E-005 mm Hg)
  Log Koa (Koawin est  ): 11.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00177 
       Octanol/air (Koa) model:  0.0716 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0601 
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5111 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.691E+004
      Log Koc:  4.671 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.163 (BCF = 145.4)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.287E+006  hours   (9.529E+004 days)
    Half-Life from Model Lake : 2.495E+007  hours   (1.04E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00336         2.55         1000       
   Water     11.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.4             8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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