ChemSpider 2D Image | 2,2-Bis(4-ethylphenyl)-N-(4-fluorophenyl)cyclopropanecarboxamide | C26H26FNO

2,2-Bis(4-ethylphenyl)-N-(4-fluorophenyl)cyclopropanecarboxamide

  • Molecular FormulaC26H26FNO
  • Average mass387.489 Da
  • Monoisotopic mass387.199829 Da
  • ChemSpider ID3245179

More details:

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

2,2-Bis(4-ethylphenyl)-N-(4-fluorophenyl)cyclopropanecarboxamide [ACD/IUPAC Name]
2,2-Bis(4-éthylphényl)-N-(4-fluorophényl)cyclopropanecarboxamide [French] [ACD/IUPAC Name]
2,2-Bis(4-ethylphenyl)-N-(4-fluorphenyl)cyclopropancarboxamid [German] [ACD/IUPAC Name]
Cyclopropanecarboxamide, 2,2-bis(4-ethylphenyl)-N-(4-fluorophenyl)- [ACD/Index Name]
(1R)-2,2-bis(4-ethylphenyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
[2,2-bis(4-ethylphenyl)cyclopropyl]-N-(4-fluorophenyl)carboxamide
2,2-Bis-(4-ethyl-phenyl)-cyclopropanecarboxylic acid (4-fluoro-phenyl)-amide
2,2-bis(4-ethylphenyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
312524-04-2 [RN]
AC1N1CM6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2000/0084039 [DBID]
AG-205/12679080 [DBID]
ChemDiv1_025853 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 555.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 289.9±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 115.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.74
    ACD/LogD (pH 5.5): 6.43
    ACD/BCF (pH 5.5): 45761.03
    ACD/KOC (pH 5.5): 75433.53
    ACD/LogD (pH 7.4): 6.43
    ACD/BCF (pH 7.4): 45761.43
    ACD/KOC (pH 7.4): 75434.20
    Polar Surface Area: 29 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 328.5±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-011  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  0.004148
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00038836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.073E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -8.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1114
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5199  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2171  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2088
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6945
 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):  5.09E-007 Pa (3.82E-009 mm Hg)
  Log Koa (Koawin est  ): 15.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89 
       Octanol/air (Koa) model:  700 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1521 E-12 cm3/molecule-sec
      Half-Life =     0.589 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.252E+006
      Log Koc:  6.512 

 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 = 4.661 (BCF = 4.578e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.472E+007  hours   (6.133E+005 days)
    Half-Life from Model Lake : 1.606E+008  hours   (6.691E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.0142          14.1         1000       
   Water     0.716           4.32e+003    1000       
   Soil      50.1            8.64e+003    1000       
   Sediment  49.1            3.89e+004    0          
     Persistence Time: 1.33e+004 hr

    Click to predict properties on the Chemicalize site


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