ChemSpider 2D Image | MFCD09954934 | C14H17NO5

MFCD09954934

  • Molecular FormulaC14H17NO5
  • Average mass279.289 Da
  • Monoisotopic mass279.110687 Da
  • ChemSpider ID599877

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4S)-4-Hydroxy-1,2-pyrrolidinedicarboxylate de 1-benzyle et de 2-méthyle [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 2-methyl 1-(phenylmethyl) ester, (2S,4S)- [ACD/Index Name]
1-Benzyl 2-methyl (2S,4S)-4-hydroxy-1,2-pyrrolidinedicarboxylate [ACD/IUPAC Name]
1-Benzyl-2-methyl-(2S,4S)-4-hydroxy-1,2-pyrrolidindicarboxylat [German] [ACD/IUPAC Name]
57653-35-7 [RN]
Methyl (2S,4S)-N-Cbz-4-hydroxypyrrolidine-2-carboxylate
MFCD09954934
N-Cbz-cis-4-hydroxy-L-proline methyl ester
(2s,4s)-1-(benzyloxycarbonyl)-2-(methoxycarbonyl)-4-hydroxypyrrolidine
(2S,4S)-1-Benzyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00057241 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 422.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 209.5±28.7 °C
Index of Refraction: 1.572
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.82
ACD/KOC (pH 5.5): 151.77
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.82
ACD/KOC (pH 7.4): 151.77
Polar Surface Area: 76 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 212.7±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-007  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  1090
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.710E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -12.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1551
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8574  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0017  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3928
   Biowin6 (MITI Non-Linear Model):   0.2772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6337
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 13.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  6.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9297 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.45 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.01
      Log Koc:  1.634 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.356 (BCF = 2.271)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.704E+010  hours   (1.96E+009 days)
    Half-Life from Model Lake : 5.132E+011  hours   (2.138E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       7.05e-007       8.87         1000       
   Water     30.8            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 639 hr

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