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Search term: MF = 'C_{20}H_{17}F_{3}N_{2}O_{4}'

ChemSpider 2D Image | (3S,3aR,6aS)-3-(4-Methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione | C20H17F3N2O4

(3S,3aR,6aS)-3-(4-Methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione

  • Molecular FormulaC20H17F3N2O4
  • Average mass406.355 Da
  • Monoisotopic mass406.114044 Da
  • ChemSpider ID10133036
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3S,3aR,6aS)-3-(4-Methoxyphenyl)-2-methyl-5-[3-(trifluormethyl)phenyl]dihydro-2H-pyrrolo[3,4-d][1,2]oxazol-4,6(3H,5H)-dion [German] [ACD/IUPAC Name]
(3S,3aR,6aS)-3-(4-Methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione [ACD/IUPAC Name]
(3S,3aR,6aS)-3-(4-Méthoxyphényl)-2-méthyl-5-[3-(trifluorométhyl)phényl]dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione [French] [ACD/IUPAC Name]
2H-Pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione, dihydro-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-, (3S,3aR,6aS)- [ACD/Index Name]
(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione
477713-65-8 [RN]
MFCD00244784 [MDL number]

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

MLS000325577 [DBID]
SMR000169965 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 571.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.5±32.9 °C
    Index of Refraction: 1.560
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 79.30
    ACD/KOC (pH 5.5): 796.38
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.30
    ACD/KOC (pH 7.4): 796.38
    Polar Surface Area: 59 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 295.0±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) =  1.68
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  543.56  (Adapted Stein & Brown method)
        Melting Pt (deg C):  232.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
        Subcooled liquid VP: 2.13E-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):  103.5
           log Kow used: 1.68 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.2198 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 :   2.45E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.354E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.68  (KowWin est)
      Log Kaw used:  -9.999  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.679
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1656
       Biowin2 (Non-Linear Model)     :   0.0021
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7301  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.0642  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1677
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2035
     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):  2.84E-007 Pa (2.13E-009 mm Hg)
      Log Koa (Koawin est  ): 11.679
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  10.6 
           Octanol/air (Koa) model:  0.117 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.904 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  78.1608 E-12 cm3/molecule-sec
          Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.642 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    :  4.235E+004
          Log Koc:  4.627 
    
     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 = 0.591 (BCF = 3.898)
           log Kow used: 1.68 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.817E+008  hours   (2.007E+007 days)
        Half-Life from Model Lake : 5.255E+009  hours   (2.19E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.04  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.94  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       0.00841         3.28         1000       
       Water     32.9            4.32e+003    1000       
       Soil      67              8.64e+003    1000       
       Sediment  0.0971          3.89e+004    0          
         Persistence Time: 2.2e+003 hr
    
    
    
    
                        

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