ChemSpider 2D Image | 1-(2,5-Dimethoxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid | C13H15NO5

1-(2,5-Dimethoxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC13H15NO5
  • Average mass265.262 Da
  • Monoisotopic mass265.095032 Da
  • ChemSpider ID4317738

More details:

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

1-(2,5-Dimethoxyphenyl)-5-oxo-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-(2,5-dimethoxyphenyl)-5-oxo- [ACD/Index Name]
63674-60-2 [RN]
Acide 1-(2,5-diméthoxyphényl)-5-oxo-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
1-(2,5-Dimethoxyphenyl)-5-oxo-pyrrolidine-3-carboxylic acid
1-(2,5-Dimethoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid
MFCD03085152 [MDL number]
QA-5476
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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: 575.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 302.1±30.1 °C
    Index of Refraction: 1.572
    Molar Refractivity: 66.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): -0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.60
    ACD/LogD (pH 7.4): -2.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 200.7±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-008  (Modified Grain method)
    Subcooled liquid VP: 9.58E-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):  5434
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32296 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 :   1.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.355E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -13.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1679
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8071  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2103  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6986
   Biowin6 (MITI Non-Linear Model):   0.5687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1650
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000128 Pa (9.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  13.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.459 
       Mackay model           :  0.653 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.6635 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.556 (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]:
    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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.941E+011  hours   (2.059E+010 days)
    Half-Life from Model Lake :  5.39E+012  hours   (2.246E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.52e-008       2            1000       
   Water     36.8            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 594 hr

    Click to predict properties on the Chemicalize site


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