ChemSpider 2D Image | 9,9'-Bifluorene | C26H18

9,9'-Bifluorene

  • Molecular FormulaC26H18
  • Average mass330.421 Da
  • Monoisotopic mass330.140839 Da
  • ChemSpider ID120772

More details:

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

1530-12-7 [RN]
9,9'-Bi-9H-fluorene [ACD/Index Name]
9,9'-Bifluorene
9,9'-Bifluorenyl
9,9-Difluorenyl
9H,9'H-9,9'-Bifluoren [German] [ACD/IUPAC Name]
9H,9'H-9,9'-Bifluorene [ACD/IUPAC Name]
9H,9'H-9,9'-Bifluorène [French] [ACD/IUPAC Name]
"9H,9`H-9,9`-BIFLUORENE"
[1530-12-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC33585 [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: 459.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 69.2±0.8 kJ/mol
Flash Point: 228.3±21.4 °C
Index of Refraction: 1.710
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 8.22
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 277835.09
ACD/KOC (pH 5.5): 274307.19
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 277835.09
ACD/KOC (pH 7.4): 274307.19
Polar Surface Area: 0 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 270.3±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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-010  (Modified Grain method)
    Subcooled liquid VP: 4.91E-008 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):  0.0006948
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0419e-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 :   5.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.255E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -4.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6996
   Biowin2 (Non-Linear Model)     :   0.3707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1589
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8535
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7256
     BioHC Half-Life (days)     : 531.6763

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.55E-006 Pa (4.91E-008 mm Hg)
  Log Koa (Koawin est  ): 11.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3593 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.161E+007
      Log Koc:  7.500 

 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 = 4.672 (BCF = 4.695e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2109  hours   (87.89 days)
    Half-Life from Model Lake : 2.316E+004  hours   (965.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.11            13.3         1000       
   Water     2.02            900          1000       
   Soil      33.5            1.8e+003     1000       
   Sediment  64.3            8.1e+003     0          
     Persistence Time: 3.32e+003 hr

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