ChemSpider 2D Image | (4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-[(2E)-3-phenyl-2-propen-1-yl]-L-proline | C19H25NO4

(4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-[(2E)-3-phenyl-2-propen-1-yl]-L-proline

  • Molecular FormulaC19H25NO4
  • Average mass331.406 Da
  • Monoisotopic mass331.178345 Da
  • ChemSpider ID4646061

  • Double-bond stereo - Double-bond stereo

    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-[(2E)-3-phenyl-2-propen-1-yl]-L-prolin [German] [ACD/IUPAC Name]
(4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-[(2E)-3-phenyl-2-propen-1-yl]-L-proline [ACD/IUPAC Name]
(4R)-1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-4-[(2E)-3-phényl-2-propén-1-yl]-L-proline [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 4-[(2E)-3-phenyl-2-propen-1-yl]-, 1-(1,1-dimethylethyl) ester, (2S,4R)- [ACD/Index Name]
(2S,4R)-1-(tert-butoxycarbonyl)-4-cinnamylpyrrolidine-2-carboxylic acid
(2S,4R,2E)-1-(tert-Butoxycarbonyl)-4-cinnamylpyrrolidine-2-carboxylic acid
[959584-07-7] [RN]
959584-07-7 [RN]
boc-(r)-γ-(3-phenyl-allyl)-l-proline
Boc-(R)-γ-(3-phenyl-allyl)-L-proline
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 484.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 246.8±26.8 °C
    Index of Refraction: 1.565
    Molar Refractivity: 93.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 9.77
    ACD/KOC (pH 5.5): 65.50
    ACD/LogD (pH 7.4): 0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.24
    Polar Surface Area: 67 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 285.6±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-008  (Modified Grain method)
    Subcooled liquid VP: 8.39E-007 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):  2.041
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.124E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -9.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6862
   Biowin2 (Non-Linear Model)     :   0.5078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5946  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8002  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0999
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0912
 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):  0.000112 Pa (8.39E-007 mm Hg)
  Log Koa (Koawin est  ): 14.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  69.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.492 
       Mackay model           :  0.682 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.4233 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  88.0233 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.596 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.458 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.587 (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: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.651E+008  hours   (1.105E+007 days)
    Half-Life from Model Lake : 2.892E+009  hours   (1.205E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       6.15e-005       1.78         1000       
   Water     9.5             900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  10.5            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

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