ChemSpider 2D Image | 2-(2-{2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-oxoethyl)-1H-isoindole-1,3(2H)-dione | C23H17F3N2O3

2-(2-{2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-oxoethyl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC23H17F3N2O3
  • Average mass426.388 Da
  • Monoisotopic mass426.119141 Da
  • ChemSpider ID1847870

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-2-oxoethyl]- [ACD/Index Name]
2-(2-{2,5-Dimethyl-1-[3-(trifluormethyl)phenyl]-1H-pyrrol-3-yl}-2-oxoethyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2-{2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-oxoethyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(2-{2,5-Diméthyl-1-[3-(trifluorométhyl)phényl]-1H-pyrrol-3-yl}-2-oxoéthyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 559.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.3±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 108.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2099.44
ACD/KOC (pH 5.5): 8309.17
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2099.44
ACD/KOC (pH 7.4): 8309.17
Polar Surface Area: 59 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 314.3±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-013  (Modified Grain method)
    Subcooled liquid VP: 7.94E-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):  0.0225
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.536E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -12.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1403
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5717  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7989  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1802
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1322
 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):  1.06E-008 Pa (7.94E-011 mm Hg)
  Log Koa (Koawin est  ): 18.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  283 
       Octanol/air (Koa) model:  1.03E+006 
   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 = 152.7849 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.073E+004
      Log Koc:  4.610 

 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 = 2.941 (BCF = 872.4)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.124E+011  hours   (1.302E+010 days)
    Half-Life from Model Lake : 3.408E+012  hours   (1.42E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       8.37e-005       1.68         1000       
   Water     1.44            4.32e+003    1000       
   Soil      63.7            8.64e+003    1000       
   Sediment  34.9            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

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