ChemSpider 2D Image | MFCD11501217 | C11H19NO5

MFCD11501217

  • Molecular FormulaC11H19NO5
  • Average mass245.272 Da
  • Monoisotopic mass245.126328 Da
  • ChemSpider ID18771075

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4S)-1-(tert-Butoxycarbonyl)-4-methoxypyrrolidine-2-carboxylic acid
(2S,4S)-4-Methoxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester
(4S)-4-Methoxy-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-prolin [German] [ACD/IUPAC Name]
(4S)-4-Methoxy-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline [ACD/IUPAC Name]
(4S)-4-Méthoxy-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-proline [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 4-methoxy-, 1-(1,1-dimethylethyl) ester, (2S,4S)- [ACD/Index Name]
MFCD11501217
(2s,4s)-1-(tert-butoxycarbonyl)-4-methoxy-pyrrolidine-2-carboxylic acid
(2S,4S)-1-(tert-Butoxycarbonyl)-4-methoxypyrrolidine-2-carboxylicacid
(2S,4S)-1-[(tert-butoxy)carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
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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: 362.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±6.0 kJ/mol
    Flash Point: 172.7±27.9 °C
    Index of Refraction: 1.500
    Molar Refractivity: 60.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.07
    ACD/LogD (pH 5.5): -0.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.25
    ACD/LogD (pH 7.4): -2.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 44.7±5.0 dyne/cm
    Molar Volume: 204.1±5.0 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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000208 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):  9841
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.492e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.690E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -10.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2517
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7542  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9099  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2552
   Biowin6 (MITI Non-Linear Model):   0.0818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0480
 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):  0.0277 Pa (0.000208 mm Hg)
  Log Koa (Koawin est  ): 11.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.0869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00389 
       Mackay model           :  0.00858 
       Octanol/air (Koa) model:  0.874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0188 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.245E-020  L/mol-sec
  Kb Half-Life at pH 8: 3.517E+017  years  
  Kb Half-Life at pH 7: 3.517E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+009  hours   (6.347E+007 days)
    Half-Life from Model Lake : 1.662E+010  hours   (6.923E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.36e-005       8.28         1000       
   Water     35.1            360          1000       
   Soil      64.9            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 606 hr

    Click to predict properties on the Chemicalize site


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