ChemSpider 2D Image | 1-Boc-2-cyano-pyrrolidine | C10H16N2O2

1-Boc-2-cyano-pyrrolidine

  • Molecular FormulaC10H16N2O2
  • Average mass196.246 Da
  • Monoisotopic mass196.121185 Da
  • ChemSpider ID2037546

More details:

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

1,1-Dimethylethyl 2-cyano-1-pyrrolidinecarboxylate
144688-70-0 [RN]
1-Boc-2-cyano-pyrrolidine
1-Pyrrolidinecarboxylic acid, 2-cyano-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Cyano-1-pyrrolidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-cyano-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-cyan-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
tert-Butyl 2-cyanopyrrolidine-1-carboxylate
tert-Butyl-2-cyanpyrrolidin-1-carboxylat
(2S)-2-Methoxypropan-1-ol
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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: 307.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 140.0±25.9 °C
    Index of Refraction: 1.489
    Molar Refractivity: 52.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.40
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 3.26
    ACD/KOC (pH 5.5): 81.07
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.26
    ACD/KOC (pH 7.4): 81.07
    Polar Surface Area: 53 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 41.2±5.0 dyne/cm
    Molar Volume: 180.1±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)
    Subcooled liquid VP: 0.00341 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):  443.1
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.294E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -8.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8567
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4243  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2969
   Biowin6 (MITI Non-Linear Model):   0.1901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0575
 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):  0.455 Pa (0.00341 mm Hg)
  Log Koa (Koawin est  ): 10.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-006 
       Octanol/air (Koa) model:  0.00468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000238 
       Mackay model           :  0.000528 
       Octanol/air (Koa) model:  0.272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0011 E-12 cm3/molecule-sec
      Half-Life =     1.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000383 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.4
      Log Koc:  2.051 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.313E-015  L/mol-sec
  Kb Half-Life at pH 8: 4.134E+012  years  
  Kb Half-Life at pH 7: 4.134E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.877 (BCF = 7.526)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.696E+006  hours   (2.373E+005 days)
    Half-Life from Model Lake : 6.214E+007  hours   (2.589E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.00136         25.7         1000       
   Water     22.2            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0908          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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