ChemSpider 2D Image | 1-(2-Chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-oxo-3-pyrrolidinecarboxamide | C15H14ClN3O3

1-(2-Chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC15H14ClN3O3
  • Average mass319.743 Da
  • Monoisotopic mass319.072357 Da
  • ChemSpider ID2411859

More details:

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

1-(2-Chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(2-Chlorophényl)-N-(5-méthyl-1,2-oxazol-3-yl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(2-Chlorphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(2-chlorophenyl)-N-(5-methyl-3-isoxazolyl)-5-oxo- [ACD/Index Name]
[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]-N-(5-methylisoxazol-3-yl)carboxamide
1-(2-Chloro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (5-methyl-isoxazol-3-yl)-amide
1-(2-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-oxopyrrolidine-3-carboxamide
1-(2-chlorophenyl)-N-(5-methylisoxazol-3-yl)-5-oxopyrrolidine-3-carboxamide
847590-23-2 [RN]

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

BAS 10429555 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 644.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.5±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 80.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 15.01
    ACD/KOC (pH 5.5): 241.94
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 15.01
    ACD/KOC (pH 7.4): 241.93
    Polar Surface Area: 75 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 223.3±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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):  1562
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  582.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.370E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -11.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8879
   Biowin2 (Non-Linear Model)     :   0.9178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1027  (months      )
   Biowin4 (Primary Survey Model) :   3.5634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1548
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7514
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 12.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  0.577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.8148 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5070
      Log Koc:  3.705 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.238E+010  hours   (5.156E+008 days)
    Half-Life from Model Lake :  1.35E+011  hours   (5.625E+009 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       0.00011         1.5          1000       
   Water     44.3            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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