ChemSpider 2D Image | Methyl N-Boc-L-proline-3-ene | C11H17NO4

Methyl N-Boc-L-proline-3-ene

  • Molecular FormulaC11H17NO4
  • Average mass227.257 Da
  • Monoisotopic mass227.115753 Da
  • ChemSpider ID8596699

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2,5-Dihydro-1H-pyrrole-1,2-dicarboxylate de 2-méthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1H-Pyrrole-1,2-dicarboxylic acid, 2,5-dihydro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)- [ACD/Index Name]
2-Methyl 1-(2-methyl-2-propanyl) (2S)-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate [ACD/IUPAC Name]
2-Methyl-1-(2-methyl-2-propanyl)-(2S)-2,5-dihydro-1H-pyrrol-1,2-dicarboxylat [German] [ACD/IUPAC Name]
74844-93-2 [RN]
Methyl N-Boc-L-proline-3-ene
N-Boc-3,4-dehydro-L-proline methyl ester
(S)-1-tert-Butyl 2-methyl 1H-pyrrole-1,2(2H,5H)-dicarboxylate
(S)-2,5-Dihydro-pyrrole-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
[74844-93-2] [RN]
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: 287.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.7±3.0 kJ/mol
    Flash Point: 127.6±27.3 °C
    Index of Refraction: 1.492
    Molar Refractivity: 57.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.67
    ACD/KOC (pH 5.5): 202.04
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.67
    ACD/KOC (pH 7.4): 202.04
    Polar Surface Area: 56 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 197.9±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0199  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  310.2
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4110.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.918E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -6.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7091
   Biowin2 (Non-Linear Model)     :   0.9588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7890  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4501
   Biowin6 (MITI Non-Linear Model):   0.3707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1278
 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):  2.63 Pa (0.0197 mm Hg)
  Log Koa (Koawin est  ): 8.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-006 
       Octanol/air (Koa) model:  9.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-005 
       Mackay model           :  9.14E-005 
       Octanol/air (Koa) model:  0.00736 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1894 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.910 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 6.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.82
      Log Koc:  1.949 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.109 (BCF = 12.85)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.087E+004  hours   (2536 days)
    Half-Life from Model Lake : 6.642E+005  hours   (2.767E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.0372          1.01         1000       
   Water     22.8            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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