ChemSpider 2D Image | 3-(4-Methylphenyl)-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-2,5-dione | C18H12F3NO2

3-(4-Methylphenyl)-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-2,5-dione

  • Molecular FormulaC18H12F3NO2
  • Average mass331.289 Da
  • Monoisotopic mass331.082001 Da
  • ChemSpider ID762060

More details:

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

1H-Pyrrole-2,5-dione, 3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
3-(4-Methylphenyl)-1-[3-(trifluormethyl)phenyl]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-(4-Méthylphényl)-1-[3-(trifluorométhyl)phényl]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]

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

BIM-0026663.P001 [DBID]
CBMicro_026610 [DBID]
ZINC00440095 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 441.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.6±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 440.67
ACD/KOC (pH 5.5): 2718.07
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 440.67
ACD/KOC (pH 7.4): 2718.07
Polar Surface Area: 37 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 242.2±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-010  (Modified Grain method)
    Subcooled liquid VP: 6.45E-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):  2.251
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -6.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1241
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8792  (months      )
   Biowin4 (Primary Survey Model) :   3.0268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1079
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3727
 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):  8.6E-006 Pa (6.45E-008 mm Hg)
  Log Koa (Koawin est  ): 10.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.349 
       Octanol/air (Koa) model:  0.00619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4459 E-12 cm3/molecule-sec
      Half-Life =     0.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.357 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.646E+004
      Log Koc:  4.216 

 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 = 2.503 (BCF = 318.1)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.612E+004  hours   (3172 days)
    Half-Life from Model Lake : 8.306E+005  hours   (3.461E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.112           6.93         1000       
   Water     11.3            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  4.99            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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