ChemSpider 2D Image | 2-(4-Cyclohexylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole | C24H24F3N

2-(4-Cyclohexylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole

  • Molecular FormulaC24H24F3N
  • Average mass383.449 Da
  • Monoisotopic mass383.186096 Da
  • ChemSpider ID2288389

More details:

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

1H-Pyrrole, 2-(4-cyclohexylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-(4-Cyclohexylphenyl)-5-methyl-1-[3-(trifluormethyl)phenyl]-1H-pyrrol [German] [ACD/IUPAC Name]
2-(4-Cyclohexylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole [ACD/IUPAC Name]
2-(4-Cyclohexylphényl)-5-méthyl-1-[3-(trifluorométhyl)phényl]-1H-pyrrole [French] [ACD/IUPAC Name]
1H-Pyrrole, 2-(4-cyclohexylphenyl)-5-methyl-1-(3-(trifluoromethyl)phenyl)-
2-(4-Cyclohexylphenyl)-5-methyl-1-(3-(trifluoromethyl)phenyl)-1H-pyrrole
91306-79-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 477.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 242.5±28.7 °C
Index of Refraction: 1.564
Molar Refractivity: 106.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.54
ACD/LogD (pH 5.5): 7.44
ACD/BCF (pH 5.5): 266070.56
ACD/KOC (pH 5.5): 265942.06
ACD/LogD (pH 7.4): 7.44
ACD/BCF (pH 7.4): 266070.56
ACD/KOC (pH 7.4): 265942.06
Polar Surface Area: 5 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 35.8±7.0 dyne/cm
Molar Volume: 328.7±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) =  8.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-009  (Modified Grain method)
    Subcooled liquid VP: 3.4E-007 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):  0.0001347
       log Kow used: 8.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3885e-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 :   4.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.364E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.73  (KowWin est)
  Log Kaw used:  -5.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1539
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6891  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8830  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1640
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1714
 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):  4.53E-005 Pa (3.4E-007 mm Hg)
  Log Koa (Koawin est  ): 14.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  66.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.705 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.1363 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.824E+007
      Log Koc:  7.765 

 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 = 2.434 (BCF = 271.9)
       log Kow used: 8.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.354E+004  hours   (981 days)
    Half-Life from Model Lake :  2.57E+005  hours   (1.071E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00501         1.22         1000       
   Water     0.74            4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59              3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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