ChemSpider 2D Image | (4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-(3-phenylpropyl)-L-proline | C19H27NO4

(4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-(3-phenylpropyl)-L-proline

  • Molecular FormulaC19H27NO4
  • Average mass333.422 Da
  • Monoisotopic mass333.194000 Da
  • ChemSpider ID2042770

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-(3-phenylpropyl)-L-prolin [German] [ACD/IUPAC Name]
(4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-(3-phenylpropyl)-L-proline [ACD/IUPAC Name]
(4R)-1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-4-(3-phénylpropyl)-L-proline [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 4-(3-phenylpropyl)-, 1-(1,1-dimethylethyl) ester, (2S,4R)- [ACD/Index Name]
220424-73-7 [RN]
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
(4R)-1-(tert-Butoxycarbonyl)-4-(3-phenylpropyl)-L-proline
[220424-73-7] [RN]
boc-(r)-γ-(3-phenyl-propyl)-l-proline
Boc-(R)-γ-(3-phenyl-propyl)-L-proline
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 472.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 239.5±26.8 °C
    Index of Refraction: 1.534
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 15.63
    ACD/KOC (pH 5.5): 92.96
    ACD/LogD (pH 7.4): 0.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.73
    Polar Surface Area: 67 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 294.0±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  1.301
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.127E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -9.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7399
   Biowin2 (Non-Linear Model)     :   0.6409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0753
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0400
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 14.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8613 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3854
      Log Koc:  3.586 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.964E-020  L/mol-sec
  Kb Half-Life at pH 8: 1.118E+018  years  
  Kb Half-Life at pH 7: 1.118E+019  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.1E+008  hours   (4.583E+006 days)
    Half-Life from Model Lake :   1.2E+009  hours   (5E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.000126        8.6          1000       
   Water     8.65            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  15.6            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

    Click to predict properties on the Chemicalize site


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