ChemSpider 2D Image | Benzyl 2-carbamoyl-1-pyrrolidinecarboxylate | C13H16N2O3

Benzyl 2-carbamoyl-1-pyrrolidinecarboxylate

  • Molecular FormulaC13H16N2O3
  • Average mass248.278 Da
  • Monoisotopic mass248.116089 Da
  • ChemSpider ID2531377

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

1-Pyrrolidinecarboxylic acid, 2-(aminocarbonyl)-, phenylmethyl ester [ACD/Index Name]
2-Carbamoyl-1-pyrrolidinecarboxylate de benzyle [French] [ACD/IUPAC Name]
93188-01-3 [RN]
Benzyl 2-carbamoyl-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
BENZYL 2-CARBAMOYLPYRROLIDINE-1-CARBOXYLATE
Benzyl-2-carbamoyl-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
(R)-2-Carbamoyl-1-N-Cbz-pyrrolidine
(R)-2-carbamoyl-n-cbz-pyrrolidine
(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-6-azidohexanoic acid
(S)-2-Carbamoyl-pyrrolidine-1-carboxylic acid benzyl ester
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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, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 465.6±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.4±28.4 °C
    Index of Refraction: 1.582
    Molar Refractivity: 65.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.22
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.78
    ACD/KOC (pH 5.5): 137.02
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.78
    ACD/KOC (pH 7.4): 137.02
    Polar Surface Area: 73 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 196.5±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-007  (Modified Grain method)
    Subcooled liquid VP: 4.38E-006 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):  4329
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9403.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -8.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0471
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5716  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8935  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1137
   Biowin6 (MITI Non-Linear Model):   0.0927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3187
 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):  0.000584 Pa (4.38E-006 mm Hg)
  Log Koa (Koawin est  ): 9.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00514 
       Octanol/air (Koa) model:  0.000774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  0.0583 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9047 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1429
      Log Koc:  3.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.009E-016  L/mol-sec
  Kb Half-Life at pH 8: 1.093E+014  years  
  Kb Half-Life at pH 7: 1.093E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.604E+007  hours   (6.685E+005 days)
    Half-Life from Model Lake :  1.75E+008  hours   (7.293E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000937        8.04         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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