ChemSpider 2D Image | 4-(9H-Fluoren-9-ylidenemethyl)benzonitrile | C21H13N

4-(9H-Fluoren-9-ylidenemethyl)benzonitrile

  • Molecular FormulaC21H13N
  • Average mass279.335 Da
  • Monoisotopic mass279.104797 Da
  • ChemSpider ID1017135

More details:

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

27973-41-7 [RN]
4-(9H-Fluoren-9-ylidenemethyl)benzonitrile [ACD/IUPAC Name]
4-(9H-Fluorén-9-ylidèneméthyl)benzonitrile [French] [ACD/IUPAC Name]
4-(9H-Fluoren-9-ylidenmethyl)benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 4-(9H-fluoren-9-ylidenemethyl)- [ACD/Index Name]
4-(fluoren-9-ylidenemethyl)benzonitrile
4-[(9H-FLUOREN-9-YLIDENE)METHYL]BENZONITRILE
AC1LNQOV
AGN-PC-0K20B1
MCULE-2637216547
More...

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

AA-504/36570059 [DBID]
ZINC00976650 [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: 463.0±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 235.5±15.4 °C
    Index of Refraction: 1.703
    Molar Refractivity: 87.6±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.84
    ACD/LogD (pH 5.5): 5.82
    ACD/BCF (pH 5.5): 15557.23
    ACD/KOC (pH 5.5): 34847.57
    ACD/LogD (pH 7.4): 5.82
    ACD/BCF (pH 7.4): 15557.23
    ACD/KOC (pH 7.4): 34847.57
    Polar Surface Area: 24 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 60.3±5.0 dyne/cm
    Molar Volume: 226.0±5.0 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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-008  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  0.0343
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0088289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.325E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -6.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9216
   Biowin2 (Non-Linear Model)     :   0.9755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0576
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3826
 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):  9.43E-005 Pa (7.07E-007 mm Hg)
  Log Koa (Koawin est  ): 11.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0318 
       Octanol/air (Koa) model:  0.0344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.535 
       Mackay model           :  0.718 
       Octanol/air (Koa) model:  0.734 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5930 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.371 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   Fraction sorbed to airborne particulates (phi): 0.626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.764E+005
      Log Koc:  5.678 

 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 = 3.175 (BCF = 1498)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.233E+004  hours   (2180 days)
    Half-Life from Model Lake :  5.71E+005  hours   (2.379E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.00291         0.088        1000       
   Water     11.4            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  27.9            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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