ChemSpider 2D Image | 1,2-Di(9-fluorenyl)ethane | C28H22

1,2-Di(9-fluorenyl)ethane

  • Molecular FormulaC28H22
  • Average mass358.474 Da
  • Monoisotopic mass358.172150 Da
  • ChemSpider ID522895

More details:

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

1,2-Di(9-fluorenyl)ethane
9,9'-(1,2-Ethandiyl)bis(9H-fluoren) [German] [ACD/IUPAC Name]
9,9'-(1,2-Ethanediyl)bis(9H-fluorene) [ACD/IUPAC Name]
9,9'-(1,2-Éthanediyl)bis(9H-fluorène) [French] [ACD/IUPAC Name]
9-[2-(9H-Fluoren-9-yl)ethyl]-9H-fluorene
9H-Fluorene, 9,9'-(1,2-ethanediyl)bis- [ACD/Index Name]
1,2-bis (9-fluorenyl)ethane
1,2-bis(9-fluorenyl)ethane
1,2-Bis(fluoren-9-yl)ethane
3747-24-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 546.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 79.5±0.8 kJ/mol
Flash Point: 282.5±17.3 °C
Index of Refraction: 1.663
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.62
ACD/LogD (pH 5.5): 7.84
ACD/BCF (pH 5.5): 534239.50
ACD/KOC (pH 5.5): 438010.72
ACD/LogD (pH 7.4): 7.84
ACD/BCF (pH 7.4): 534239.50
ACD/KOC (pH 7.4): 438010.72
Polar Surface Area: 0 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 310.3±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) =  7.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  6.827e-005
       log Kow used: 7.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5314e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.015E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.96  (KowWin est)
  Log Kaw used:  -4.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6862
   Biowin2 (Non-Linear Model)     :   0.2834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1935  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1435
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8015
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.8584
     BioHC Half-Life (days)     : 721.8547

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.69E-006 Pa (1.27E-008 mm Hg)
  Log Koa (Koawin est  ): 12.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77 
       Octanol/air (Koa) model:  0.617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1854 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.054E+008
      Log Koc:  8.023 

 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 = 3.497 (BCF = 3140)
       log Kow used: 7.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1249  hours   (52.04 days)
    Half-Life from Model Lake : 1.378E+004  hours   (574.3 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0988          11.6         1000       
   Water     1.81            900          1000       
   Soil      32.4            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 3.39e+003 hr

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