ChemSpider 2D Image | BPFL | C25H18O2

BPFL

  • Molecular FormulaC25H18O2
  • Average mass350.409 Da
  • Monoisotopic mass350.130676 Da
  • ChemSpider ID69174

More details:

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

3236-71-3 [RN]
4,4'-(9-fluorenylidene)diphenol
4,4-(9-Fluorenylidene)diphenol
4,4'-(9H-Fluoren-9,9-diyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(9H-Fluorene-9,9-diyl)diphenol [ACD/IUPAC Name]
4,4'-(9H-Fluorène-9,9-diyl)diphénol [French] [ACD/IUPAC Name]
406-950-6 [EINECS]
9,9-Bis(4-hydroxyphenyl)fluorene
BisP-FL
Bisphenol FL
More...

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

2060986 [DBID]
399981_ALDRICH [DBID]
46914_FLUKA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 526.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 241.0±24.7 °C
Index of Refraction: 1.711
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3819.10
ACD/KOC (pH 5.5): 12751.21
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3794.58
ACD/KOC (pH 7.4): 12669.36
Polar Surface Area: 40 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 272.0±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-013  (Modified Grain method)
    Subcooled liquid VP: 8.66E-011 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):  0.01176
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.396E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6284
   Biowin2 (Non-Linear Model)     :   0.1332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0028
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8636
 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):  1.15E-008 Pa (8.66E-011 mm Hg)
  Log Koa (Koawin est  ): 18.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  260 
       Octanol/air (Koa) model:  6.12E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.3705 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.431E+007
      Log Koc:  7.646 

 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 = 3.979 (BCF = 9524)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.288E+010  hours   (3.87E+009 days)
    Half-Life from Model Lake : 1.013E+012  hours   (4.222E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.000698        2.9          1000       
   Water     3.04            900          1000       
   Soil      47.3            1.8e+003     1000       
   Sediment  49.7            8.1e+003     0          
     Persistence Time: 3.45e+003 hr

Click to predict properties on the Chemicalize site


Advertisement