ChemSpider 2D Image | 3-Anilino-1-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2,5-dione | C17H11F3N2O2

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

  • Molecular FormulaC17H11F3N2O2
  • Average mass332.277 Da
  • Monoisotopic mass332.077271 Da
  • ChemSpider ID5496925

More details:

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

1H-Pyrrole-2,5-dione, 3-(phenylamino)-1-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
3-Anilino-1-[2-(trifluormethyl)phenyl]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-Anilino-1-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-Anilino-1-[2-(trifluorométhyl)phényl]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
3-(phenylamino)-1-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2,5-dione
3-(phenylamino)-1-[2-(trifluoromethyl)phenyl]azoline-2,5-dione
300559-69-7 [RN]
3-anilino-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
3-Phenylamino-1-(2-trifluoromethyl-phenyl)-pyrrole-2,5-dione

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

ZINC04263607 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 429.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 213.2±28.7 °C
    Index of Refraction: 1.629
    Molar Refractivity: 80.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 62.13
    ACD/KOC (pH 5.5): 668.71
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.13
    ACD/KOC (pH 7.4): 668.71
    Polar Surface Area: 49 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 226.7±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-010  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  17.23
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.795E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -7.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0367
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8390  (months      )
   Biowin4 (Primary Survey Model) :   2.9904  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3018
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1559
 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):  4.79E-006 Pa (3.59E-008 mm Hg)
  Log Koa (Koawin est  ): 10.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.0118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5408 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.490 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.408E+004
      Log Koc:  4.149 

 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 = 1.700 (BCF = 50.15)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.591E+006  hours   (6.627E+004 days)
    Half-Life from Model Lake : 1.735E+007  hours   (7.23E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.0558          4.83         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.413           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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