ChemSpider 2D Image | 1-(3,4-Dimethoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone | C21H21N3O4

1-(3,4-Dimethoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

  • Molecular FormulaC21H21N3O4
  • Average mass379.409 Da
  • Monoisotopic mass379.153198 Da
  • ChemSpider ID18460617

More details:

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

1-(3,4-Dimethoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-4-[3-(3-méthylphényl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-(3,4-dimethoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]- [ACD/Index Name]
[941960-78-7] [RN]
1-(3,4-dimethoxyphenyl)-4-(3-(m-tolyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
1-(3,4-Dimethoxy-phenyl)-4-(3-m-tolyl-[1,2,4]oxadiazol-5-yl)-pyrrolidin-2-one
1-(3,4-dimethoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
941960-78-7 [RN]
MFCD09248006

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 652.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 348.4±34.3 °C
    Index of Refraction: 1.589
    Molar Refractivity: 102.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.76
    ACD/KOC (pH 5.5): 870.25
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.76
    ACD/KOC (pH 7.4): 870.25
    Polar Surface Area: 78 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 303.5±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-011  (Modified Grain method)
    Subcooled liquid VP: 2.54E-009 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):  23.49
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.252E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -12.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1502
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0406  (months      )
   Biowin4 (Primary Survey Model) :   3.5229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2300
   Biowin6 (MITI Non-Linear Model):   0.0486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8961
 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):  3.39E-007 Pa (2.54E-009 mm Hg)
  Log Koa (Koawin est  ): 15.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86 
       Octanol/air (Koa) model:  332 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.6114 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7632
      Log Koc:  3.883 

 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 = 1.321 (BCF = 20.96)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.477E+011  hours   (6.155E+009 days)
    Half-Life from Model Lake : 1.612E+012  hours   (6.715E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       2.28e-005       1.8          1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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