ChemSpider 2D Image | (3R)-2-Benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,3a,6,7,7a-hexahydro-1H-isoindol-1-one | C28H24F3NO

(3R)-2-Benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,3a,6,7,7a-hexahydro-1H-isoindol-1-one

  • Molecular FormulaC28H24F3NO
  • Average mass447.491 Da
  • Monoisotopic mass447.181000 Da
  • ChemSpider ID20577579
  • defined stereocentres - 1 of 4 defined stereocentres


More details:






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

(3R)-2-Benzyl-7-phenyl-3-[4-(trifluormethyl)phenyl]-2,3,3a,6,7,7a-hexahydro-1H-isoindol-1-on [German] [ACD/IUPAC Name]
(3R)-2-Benzyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]-2,3,3a,6,7,7a-hexahydro-1H-isoindol-1-one [ACD/IUPAC Name]
(3R)-2-Benzyl-7-phényl-3-[4-(trifluorométhyl)phényl]-2,3,3a,6,7,7a-hexahydro-1H-isoindol-1-one [French] [ACD/IUPAC Name]
1H-Isoindol-1-one, 2,3,3a,6,7,7a-hexahydro-7-phenyl-2-(phenylmethyl)-3-[4-(trifluoromethyl)phenyl]-, (3R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 571.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.1±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 121.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28369.63
ACD/KOC (pH 5.5): 53571.97
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 28369.63
ACD/KOC (pH 7.4): 53571.97
Polar Surface Area: 20 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 361.7±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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-011  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  0.001687
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3344e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.330E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -8.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5351
   Biowin2 (Non-Linear Model)     :   0.1044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6122  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0744  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3436
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8752
 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):  4.41E-007 Pa (3.31E-009 mm Hg)
  Log Koa (Koawin est  ): 15.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8 
       Octanol/air (Koa) model:  330 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.7114 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.355 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.084E+008
      Log Koc:  8.035 

 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 = 4.675 (BCF = 4.736e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.118E+006  hours   (2.966E+005 days)
    Half-Life from Model Lake : 7.765E+007  hours   (3.235E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.00374         0.912        1000       
   Water     0.834           4.32e+003    1000       
   Soil      41.5            8.64e+003    1000       
   Sediment  57.6            3.89e+004    0          
     Persistence Time: 1.07e+004 hr




                    

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