ChemSpider 2D Image | Fluorenylidene | C13H8

Fluorenylidene

  • Molecular FormulaC13H8
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID10617870

More details:






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

9-Fluorenylidene
Fluorenylidene [Wiki]
2762-16-5 [RN]
9H-FLUOREN-9-YLIDENE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 293.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.2±0.8 kJ/mol
Flash Point: 133.1±9.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 717.92
ACD/KOC (pH 5.5): 3854.60
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 717.92
ACD/KOC (pH 7.4): 3854.60
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.02
    Log Kow (Exper. database match) =  4.18
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00033  (Modified Grain method)
    MP  (exp database):  114.8 deg C
    BP  (exp database):  295 deg C
    VP  (exp database):  6.00E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00464 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.339
       log Kow used: 4.18 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.89 mg/L (25 deg C)
        Exper. Ref:  WAUCHOPE,RD & GETZEN,FW (1972)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9604 mg/L
    Wat Sol (Exper. database match) =  1.89
       Exper. Ref:  WAUCHOPE,RD & GETZEN,FW (1972)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-004  atm-m3/mole
   Group Method:   3.46E-005  atm-m3/mole
   Exper Database: 9.62E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.390E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (exp database)
  Log Kaw used:  -2.405  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.585
      Log Koa (experimental database):  6.790

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7231
   Biowin2 (Non-Linear Model)     :   0.7730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7570  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2277
   Biowin6 (MITI Non-Linear Model):   0.1921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0491
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1800
     BioHC Half-Life (days)     :  15.1368

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.619 Pa (0.00464 mm Hg)
  Log Koa (Exp database): 6.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-006 
       Octanol/air (Koa) model:  1.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000175 
       Mackay model           :  0.000388 
       Octanol/air (Koa) model:  0.000121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8515 E-12 cm3/molecule-sec
      Half-Life =     1.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.519 (BCF = 330.1)
       log Kow used: 4.18 (expkow database)

 Volatilization from Water:
    Henry LC:  9.62E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      9.162  hours
    Half-Life from Model Lake :      208.1  hours   (8.669 days)

 Removal In Wastewater Treatment:
    Total removal:              41.10  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.88  percent
    Total to Air:                2.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.89            19.7         1000       
   Water     19.8            360          1000       
   Soil      74.5            720          1000       
   Sediment  3.74            3.24e+003    0          
     Persistence Time: 463 hr




                    

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