ChemSpider 2D Image | 1-(tert-Butoxycarbonyl)-3-phenylproline | C16H21NO4

1-(tert-Butoxycarbonyl)-3-phenylproline

  • Molecular FormulaC16H21NO4
  • Average mass291.342 Da
  • Monoisotopic mass291.147064 Da
  • ChemSpider ID3899873

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

1-(1,1-Dimethylethyl) 3-phenyl-1,2-pyrrolidinedicarboxylate
1-(tert-Butoxycarbonyl)-3-phenylproline
1-(Tert-butoxycarbonyl)-3-phenylpyrrolidine-2-carboxylic acid
1,2-Pyrrolidinedicarboxylic acid, 3-phenyl-, 1-(1,1-dimethylethyl) ester [ACD/Index Name]
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-phenylprolin [German] [ACD/IUPAC Name]
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-phenylproline [ACD/IUPAC Name]
1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-3-phénylproline [French] [ACD/IUPAC Name]
143979-44-6 [RN]
(2S,3R)-1-(tert-butoxycarbonyl)-3-phenylpyrrolidine-2-carboxylic acid
[143979-44-6] [RN]
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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: 1.2±0.1 g/cm3
    Boiling Point: 441.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 220.8±28.7 °C
    Index of Refraction: 1.549
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 2.80
    ACD/KOC (pH 5.5): 24.65
    ACD/LogD (pH 7.4): -0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 243.4±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-007  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  41.71
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  198.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.895E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -9.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7599
   Biowin2 (Non-Linear Model)     :   0.7644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7895  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1351
   Biowin6 (MITI Non-Linear Model):   0.0649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0910
 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):  0.000977 Pa (7.33E-006 mm Hg)
  Log Koa (Koawin est  ): 13.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  3.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0998 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2352 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  640.2
      Log Koc:  2.806 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.408E+008  hours   (1.003E+007 days)
    Half-Life from Model Lake : 2.627E+009  hours   (1.095E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       3.51e-005       10.2         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.689           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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