ChemSpider 2D Image | (3aR,6aS)-3-(4-Fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3aH-pyrrolo[3,4-d][1,2]oxazole-4,6(5H,6aH)-dione | C18H10F4N2O3

(3aR,6aS)-3-(4-Fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3aH-pyrrolo[3,4-d][1,2]oxazole-4,6(5H,6aH)-dione

  • Molecular FormulaC18H10F4N2O3
  • Average mass378.277 Da
  • Monoisotopic mass378.062744 Da
  • ChemSpider ID6026559

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aR,6aS)-3-(4-Fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3aH-pyrrolo[3,4-d][1,2]oxazole-4,6(5H,6aH)-dione [ACD/IUPAC Name]
(3aR,6aS)-3-(4-Fluorophényl)-5-[2-(trifluorométhyl)phényl]-3aH-pyrrolo[3,4-d][1,2]oxazole-4,6(5H,6aH)-dione [French] [ACD/IUPAC Name]
(3aR,6aS)-3-(4-Fluorphenyl)-5-[2-(trifluormethyl)phenyl]-3aH-pyrrolo[3,4-d][1,2]oxazol-4,6(5H,6aH)-dion [German] [ACD/IUPAC Name]
4H-Pyrrolo[3,4-d]isoxazole-4,6(5H)-dione, 3-(4-fluorophenyl)-3a,6a-dihydro-5-[2-(trifluoromethyl)phenyl]-, (3aR,6aS)- [ACD/Index Name]
(3aR,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
1212379-41-3 [RN]

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

ZINC05500993 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 535.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.4±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 85.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 78.95
    ACD/KOC (pH 5.5): 793.83
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.95
    ACD/KOC (pH 7.4): 793.83
    Polar Surface Area: 59 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 241.7±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  234.6
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.026E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7630
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4433  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0410  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2531
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1515
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 8.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  2.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.00216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7031 E-12 cm3/molecule-sec
      Half-Life =     1.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.054E+005
      Log Koc:  5.023 

 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 = 0.427 (BCF = 2.67)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.777E+005  hours   (7402 days)
    Half-Life from Model Lake : 1.938E+006  hours   (8.076E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.323           29.5         1000       
   Water     40.7            4.32e+003    1000       
   Soil      58.9            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.59e+003 hr

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