ChemSpider 2D Image | trans-3-N-Boc-Amino-4-phenylpyrrolidine | C15H22N2O2

trans-3-N-Boc-Amino-4-phenylpyrrolidine

  • Molecular FormulaC15H22N2O2
  • Average mass262.347 Da
  • Monoisotopic mass262.168121 Da
  • ChemSpider ID16497633

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(3S,4R)-4-Phényl-3-pyrrolidinyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(3S,4R)-4-phenyl-3-pyrrolidinyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(3S,4R)-4-phenyl-3-pyrrolidinyl]carbamat [German] [ACD/IUPAC Name]
351360-61-7 [RN]
Carbamic acid, N-[(3S,4R)-4-phenyl-3-pyrrolidinyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD09755982 [MDL number]
tert-Butyl ((3S,4R)-4-phenylpyrrolidin-3-yl)carbamate
tert-butyl (3S,4R)-4-phenylpyrrolidin-3-ylcarbamate
Tert-Butyl [(3S,4R)-4-Phenylpyrrolidin-3-Yl]Carbamate
trans-3-N-Boc-Amino-4-phenylpyrrolidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD03002043 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 401.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 196.4±28.7 °C
    Index of Refraction: 1.544
    Molar Refractivity: 75.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): -0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.42
    Polar Surface Area: 50 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 42.0±5.0 dyne/cm
    Molar Volume: 239.3±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-006  (Modified Grain method)
    Subcooled liquid VP: 8.4E-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):  933.4
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2396 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 :   2.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.985E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -9.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8548
   Biowin2 (Non-Linear Model)     :   0.8865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0735
   Biowin6 (MITI Non-Linear Model):   0.0373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1005
 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):  0.0112 Pa (8.4E-005 mm Hg)
  Log Koa (Koawin est  ): 12.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000268 
       Octanol/air (Koa) model:  1.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00958 
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.4699 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9719
      Log Koc:  3.988 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.412 (BCF = 25.85)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.293E+008  hours   (1.372E+007 days)
    Half-Life from Model Lake : 3.592E+009  hours   (1.497E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       2.3e-005        2.56         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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