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ChemSpider 2D Image | N,N'-9H-Fluorene-2,7-diyldicyclohexanecarboxamide | C27H32N2O2

N,N'-9H-Fluorene-2,7-diyldicyclohexanecarboxamide

  • Molecular FormulaC27H32N2O2
  • Average mass416.555 Da
  • Monoisotopic mass416.246368 Da
  • ChemSpider ID4465372

More details:

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

Cyclohexanecarboxamide, N,N'-9H-fluorene-2,7-diylbis- [ACD/Index Name]
N,N'-9H-Fluoren-2,7-diyldicyclohexancarboxamid [German] [ACD/IUPAC Name]
N,N'-9H-Fluorene-2,7-diyldicyclohexanecarboxamide [ACD/IUPAC Name]
N,N'-9H-Fluorène-2,7-diyldicyclohexanecarboxamide [French] [ACD/IUPAC Name]
cyclohexyl-N-[7-(cyclohexylcarbonylamino)fluoren-2-yl]carboxamide
MFCD07658153
N-(7-cyclohexaneamido-9H-fluoren-2-yl)cyclohexanecarboxamide
N-[7-(cyclohexanecarbonylamino)-9H-fluoren-2-yl]cyclohexanecarboxamide

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

A4072/0173513 [DBID]
ZINC04782648 [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: 704.1±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.0±3.0 kJ/mol
    Flash Point: 221.8±31.1 °C
    Index of Refraction: 1.652
    Molar Refractivity: 124.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.01
    ACD/LogD (pH 5.5): 5.67
    ACD/BCF (pH 5.5): 12002.58
    ACD/KOC (pH 5.5): 28941.92
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 12003.17
    ACD/KOC (pH 7.4): 28943.35
    Polar Surface Area: 58 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 339.6±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-015  (Modified Grain method)
    Subcooled liquid VP: 4.49E-012 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):  0.01058
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.440E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -9.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0242
   Biowin2 (Non-Linear Model)     :   0.9549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0953  (months      )
   Biowin4 (Primary Survey Model) :   3.5891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0642
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0495
 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):  5.99E-010 Pa (4.49E-012 mm Hg)
  Log Koa (Koawin est  ): 15.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E+003 
       Octanol/air (Koa) model:  2.11E+003 
   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 = 227.7470 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   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    :  8.887E+005
      Log Koc:  5.949 

 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 = 4.132 (BCF = 1.354e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.255E+008  hours   (9.394E+006 days)
    Half-Life from Model Lake :  2.46E+009  hours   (1.025E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.00789         0.708        1000       
   Water     2.31            1.44e+003    1000       
   Soil      34.4            2.88e+003    1000       
   Sediment  63.3            1.3e+004     0          
     Persistence Time: 4.14e+003 hr

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