ChemSpider 2D Image | 5-benzyl-3-(4-fluorophenyl)-2-phenylperhydropyrrolo[3,4-d]isoxazole-4,6-dione | C24H19FN2O3

5-benzyl-3-(4-fluorophenyl)-2-phenylperhydropyrrolo[3,4-d]isoxazole-4,6-dione

  • Molecular FormulaC24H19FN2O3
  • Average mass402.418 Da
  • Monoisotopic mass402.137970 Da
  • ChemSpider ID2067172

More details:

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

2H-Pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione, 3-(4-fluorophenyl)dihydro-2-phenyl-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-3-(4-fluorophenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione [ACD/IUPAC Name]
5-Benzyl-3-(4-fluorophényl)-2-phényldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione [French] [ACD/IUPAC Name]
5-benzyl-3-(4-fluorophenyl)-2-phenylperhydropyrrolo[3,4-d]isoxazole-4,6-dione
5-Benzyl-3-(4-fluorphenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d][1,2]oxazol-4,6(3H,5H)-dion [German] [ACD/IUPAC Name]
312605-63-3 [RN]
5-benzyl-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
5-benzyl-3-(4-fluorophenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione
5-benzyl-3-(4-fluorophenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione
6-(4-fluorophenyl)-5-phenyl-2-benzyl-2,4,5,6,3a,6a-hexahydro-4-oxa-2,5-diazapentalene-1,3-dione

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

BAS 00786958 [DBID]
ChemDiv1_019572 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 600.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 316.9±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 402.56
ACD/KOC (pH 5.5): 2547.66
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 402.56
ACD/KOC (pH 7.4): 2547.68
Polar Surface Area: 50 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 300.0±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-013  (Modified Grain method)
    Subcooled liquid VP: 8.33E-011 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):  1.453
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.564E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -10.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0022
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9469  (months      )
   Biowin4 (Primary Survey Model) :   3.2904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3932
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0411
 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):  1.11E-008 Pa (8.33E-011 mm Hg)
  Log Koa (Koawin est  ): 14.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  270 
       Octanol/air (Koa) model:  99.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.3402 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.69E+005
      Log Koc:  5.755 

 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 = 2.283 (BCF = 192)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.616E+009  hours   (1.09E+008 days)
    Half-Life from Model Lake : 2.854E+010  hours   (1.189E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.0251          2.94         1000       
   Water     10.2            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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