ChemSpider 2D Image | (4Z)-4-[4-(Difluoromethoxy)benzylidene]-2-[4-(2-oxo-1-pyrrolidinyl)phenyl]-1,3-oxazol-5(4H)-one | C21H16F2N2O4

(4Z)-4-[4-(Difluoromethoxy)benzylidene]-2-[4-(2-oxo-1-pyrrolidinyl)phenyl]-1,3-oxazol-5(4H)-one

  • Molecular FormulaC21H16F2N2O4
  • Average mass398.359 Da
  • Monoisotopic mass398.107819 Da
  • ChemSpider ID7343278

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-[4-(Difluormethoxy)benzyliden]-2-[4-(2-oxo-1-pyrrolidinyl)phenyl]-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-4-[4-(Difluoromethoxy)benzylidene]-2-[4-(2-oxo-1-pyrrolidinyl)phenyl]-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-4-[4-(Difluorométhoxy)benzylidène]-2-[4-(2-oxo-1-pyrrolidinyl)phényl]-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Oxazolone, 4-[[4-(difluoromethoxy)phenyl]methylene]-2-[4-(2-oxo-1-pyrrolidinyl)phenyl]-, (4Z)- [ACD/Index Name]

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

ZINC07925810 [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: 611.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.4±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 100.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.18
ACD/KOC (pH 5.5): 900.69
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.18
ACD/KOC (pH 7.4): 900.70
Polar Surface Area: 68 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 285.3±7.0 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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-012  (Modified Grain method)
    Subcooled liquid VP: 8.6E-010 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):  5.376
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.959E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -10.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0741
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7845  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3078
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7448
 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):  1.15E-007 Pa (8.6E-010 mm Hg)
  Log Koa (Koawin est  ): 13.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.2 
       Octanol/air (Koa) model:  10.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.8998 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.143 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.502E+004
      Log Koc:  4.398 

 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 = 1.794 (BCF = 62.18)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.191E+009  hours   (4.963E+007 days)
    Half-Life from Model Lake :   1.3E+010  hours   (5.415E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.011           3.23         1000       
   Water     12.6            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.497           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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