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ChemSpider 2D Image | Benzyl (2R)-2-cyano-1-pyrrolidinecarboxylate | C13H14N2O2

Benzyl (2R)-2-cyano-1-pyrrolidinecarboxylate

  • Molecular FormulaC13H14N2O2
  • Average mass230.262 Da
  • Monoisotopic mass230.105530 Da
  • ChemSpider ID9622414
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-Cyano-1-pyrrolidinecarboxylate de benzyle [French] [ACD/IUPAC Name]
1-Pyrrolidinecarboxylic acid, 2-cyano-, phenylmethyl ester, (2R)- [ACD/Index Name]
Benzyl (2R)-2-cyano-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
Benzyl (2R)-2-cyanopyrrolidine-1-carboxylate
Benzyl-(2R)-2-cyan-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
(R)-1-Cbz-2-cyano-pyrrolidine
(R)-1-Cbz-2-Cyanopyrrolidine
(R)-1-N-Cbz-2-cyanopyrrolidine
(R)-1-N-CBZ-2-CYANO-PYRROLIDINE
(R)-2-Cyano-pyrrolidine-1-carboxylic acid benzyl ester
More...

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

CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 403.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 197.9±28.7 °C
Index of Refraction: 1.573
Molar Refractivity: 62.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.83
ACD/KOC (pH 5.5): 316.31
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.83
ACD/KOC (pH 7.4): 316.31
Polar Surface Area: 53 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 190.6±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-005  (Modified Grain method)
    Subcooled liquid VP: 8.46E-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):  149
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1056.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.135E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -9.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1526
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1123
   Biowin6 (MITI Non-Linear Model):   0.0822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2492
 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):  0.0113 Pa (8.46E-005 mm Hg)
  Log Koa (Koawin est  ): 12.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000266 
       Octanol/air (Koa) model:  0.297 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00951 
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8275 E-12 cm3/molecule-sec
      Half-Life =     0.568 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1111
      Log Koc:  3.046 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.631E-013  L/mol-sec
  Kb Half-Life at pH 8: 2.878E+010  years  
  Kb Half-Life at pH 7: 2.878E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.143 (BCF = 13.89)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.791E+008  hours   (7.463E+006 days)
    Half-Life from Model Lake : 1.954E+009  hours   (8.142E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       4.26e-005       13.6         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

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