ChemSpider 2D Image | methyl (S)-2-(hydroxydiphenylmethyl)pyrrolidine-1-carboxylate | C19H21NO3

methyl (S)-2-(hydroxydiphenylmethyl)pyrrolidine-1-carboxylate

  • Molecular FormulaC19H21NO3
  • Average mass311.375 Da
  • Monoisotopic mass311.152130 Da
  • ChemSpider ID9100228

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[Hydroxy(diphényl)méthyl]-1-pyrrolidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
(S)-(-)-N-Carbomethoxy-α,α-diphenyl-2-pyrrolidinemethanol
160424-38-4 [RN]
1-Pyrrolidinecarboxylic acid, 2-(hydroxydiphenylmethyl)-, methyl ester, (2S)- [ACD/Index Name]
methyl (2s)-(-)-2-(hydroxydiphenylmethyl)-1-pyrrolidinecarboxylate
Methyl (2S)-2-(hydroxydiphenylmethyl)-1-pyrrolidinecarboxylate
Methyl (2S)-2-[hydroxy(diphenyl)methyl]-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
methyl (S)-2-(hydroxydiphenylmethyl)pyrrolidine-1-carboxylate
Methyl-(2S)-2-[hydroxy(diphenyl)methyl]-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
MFCD03093548 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 468.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 237.2±23.2 °C
Index of Refraction: 1.597
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 184.15
ACD/KOC (pH 5.5): 1455.55
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 184.15
ACD/KOC (pH 7.4): 1455.54
Polar Surface Area: 50 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 257.1±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-009  (Modified Grain method)
    Subcooled liquid VP: 5.31E-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):  10.96
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.278 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.411E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -11.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7511
   Biowin2 (Non-Linear Model)     :   0.8133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2962  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0359
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4162
 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):  7.08E-006 Pa (5.31E-008 mm Hg)
  Log Koa (Koawin est  ): 15.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.424 
       Octanol/air (Koa) model:  395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.9316 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5925
      Log Koc:  3.773 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.964E-022  L/mol-sec
  Kb Half-Life at pH 8: 7.410E+019  years  
  Kb Half-Life at pH 7: 7.410E+020  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.989 (BCF = 97.53)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.203E+010  hours   (9.179E+008 days)
    Half-Life from Model Lake : 2.403E+011  hours   (1.001E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       6.93e-006       4.08         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.822           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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