ChemSpider 2D Image | Ethyl N-Boc-L-proline-4-ene | C12H19NO4

Ethyl N-Boc-L-proline-4-ene

  • Molecular FormulaC12H19NO4
  • Average mass241.284 Da
  • Monoisotopic mass241.131409 Da
  • ChemSpider ID8737475
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2,3-Dihydro-1H-pyrrole-1,2-dicarboxylate de 2-éthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
178172-26-4 [RN]
1H-Pyrrole-1,2-dicarboxylic acid, 2,3-dihydro-, 1-(1,1-dimethylethyl) 2-ethyl ester, (2S)- [ACD/Index Name]
2-Ethyl 1-(2-methyl-2-propanyl) (2S)-2,3-dihydro-1H-pyrrole-1,2-dicarboxylate [ACD/IUPAC Name]
2-Ethyl-1-(2-methyl-2-propanyl)-(2S)-2,3-dihydro-1H-pyrrol-1,2-dicarboxylat [German] [ACD/IUPAC Name]
Ethyl N-Boc-L-proline-4-ene
(S)-1-Boc-2,3-dihydro-2-pyrrolecarboxylic Acid
(S)-1-Boc-2,3-dihydro-2-pyrrolecarboxylic acid eth
(S)-1-Boc-2,3-dihydro-2-pyrrolecarboxylic acid ethyl ester
(S)-1-tert-Butyl 2-ethyl 2,3-dihydro-1H-pyrrole-1,2-dicarboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 315.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 144.7±27.9 °C
Index of Refraction: 1.490
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.74
ACD/KOC (pH 5.5): 355.94
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.74
ACD/KOC (pH 7.4): 355.94
Polar Surface Area: 56 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 214.4±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00802  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  99.12
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1267.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.569E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -5.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7025
   Biowin2 (Non-Linear Model)     :   0.9502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7688  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4578
   Biowin6 (MITI Non-Linear Model):   0.3764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1538
 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):  1.1 Pa (0.00827 mm Hg)
  Log Koa (Koawin est  ): 8.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-006 
       Octanol/air (Koa) model:  0.000122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.83E-005 
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  0.00966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9894 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.986 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.8
      Log Koc:  2.214 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.487 (BCF = 30.7)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.667E+004  hours   (1111 days)
    Half-Life from Model Lake : 2.911E+005  hours   (1.213E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.118           4.79         1000       
   Water     17.3            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.278           8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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