ChemSpider 2D Image | (2R,3R)-2-(2-Chlorophenyl)-1-(2-methoxyethyl)-5-oxo-3-pyrrolidinecarboxylic acid | C14H16ClNO4

(2R,3R)-2-(2-Chlorophenyl)-1-(2-methoxyethyl)-5-oxo-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC14H16ClNO4
  • Average mass297.734 Da
  • Monoisotopic mass297.076782 Da
  • ChemSpider ID5485286

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-2-(2-Chlorophenyl)-1-(2-methoxyethyl)-5-oxo-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
(2R,3R)-2-(2-Chlorphenyl)-1-(2-methoxyethyl)-5-oxo-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
1212406-52-4 [RN]
3-Pyrrolidinecarboxylic acid, 2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-, (2R,3R)- [ACD/Index Name]
Acide (2R,3R)-2-(2-chlorophényl)-1-(2-méthoxyéthyl)-5-oxo-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
(2r,3r)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxo-pyrrolidine-3-carboxylic acid
(2R,3R)-2-(2-Chloro-phenyl)-1-(2-methoxy-ethyl)-5-oxo-pyrrolidine-3-carboxylic acid
(2r,3r)-2-(2-chloro-phenyl)-1-(2-methoxy-ethyl)-5-oxo-pyrrolidine-3-carboxylicacid
(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxotetrahydro-1H-pyrrole-3-carboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 491.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 250.8±28.7 °C
Index of Refraction: 1.565
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 15.47
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 225.1±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-009  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  1517
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -14.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3589
   Biowin2 (Non-Linear Model)     :   0.0346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8341  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2963
   Biowin6 (MITI Non-Linear Model):   0.0662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6613
 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):  5.47E-005 Pa (4.1E-007 mm Hg)
  Log Koa (Koawin est  ): 15.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6907 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.69
      Log Koc:  1.630 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.634E+012  hours   (1.931E+011 days)
    Half-Life from Model Lake : 5.056E+013  hours   (2.106E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.04e-008       5.17         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

Click to predict properties on the Chemicalize site


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