ChemSpider 2D Image | 9,9′-spirobifluorene | C25H16


  • Molecular FormulaC25H16
  • Average mass316.395 Da
  • Monoisotopic mass316.125214 Da
  • ChemSpider ID119753

More details:

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

9,9'-Spirobi[9H-fluorene] [ACD/Index Name]
9,9'-Spirobi[fluorene] [ACD/IUPAC Name]
9,9'-Spirobi[fluorene] [German] [ACD/IUPAC Name]
9,9'-Spirobi[fluorene] [French] [ACD/IUPAC Name]
159-66-0 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 474.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 71.0±0.8 kJ/mol
Flash Point: 236.8±21.4 °C
Index of Refraction: 1.758
Molar Refractivity: 101.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 26139.62
ACD/KOC (pH 5.5): 50522.86
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 26139.62
ACD/KOC (pH 7.4): 50522.86
Polar Surface Area: 0 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 247.0±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) =  7.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.0007471
       log Kow used: 7.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0106e-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 :   3.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.04  (KowWin est)
  Log Kaw used:  -4.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4130
   Biowin2 (Non-Linear Model)     :   0.0389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0301
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0250
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.3785
     BioHC Half-Life (days)     : 2390.8367

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 11.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2547 E-12 cm3/molecule-sec
      Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.689E+007
      Log Koc:  7.228 

 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 = 4.760 (BCF = 5.749e+004)
       log Kow used: 7.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2742  hours   (114.3 days)
    Half-Life from Model Lake : 3.007E+004  hours   (1253 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.122           15.8         1000       
   Water     1.98            900          1000       
   Soil      33.7            1.8e+003     1000       
   Sediment  64.2            8.1e+003     0          
     Persistence Time: 3.35e+003 hr


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