ChemSpider 2D Image | 1,1'-[Oxybis(methylene)]bis(4-fluorobenzene) | C14H12F2O

1,1'-[Oxybis(methylene)]bis(4-fluorobenzene)

  • Molecular FormulaC14H12F2O
  • Average mass234.241 Da
  • Monoisotopic mass234.085617 Da
  • ChemSpider ID8418587

More details:

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

1,1'-(Oxydimethylen)bis(4-fluorbenzol) [German] [ACD/IUPAC Name]
1,1'-(Oxydiméthylène)bis(4-fluorobenzène) [French] [ACD/IUPAC Name]
1,1'-[Oxybis(methylene)]bis(4-fluorobenzene) [ACD/IUPAC Name]
Benzene, 1,1'-[oxybis(methylene)]bis[4-fluoro- [ACD/Index Name]
61812-54-2 [RN]
Benzene,1,1'-[oxybis(methylene)]bis[4-fluoro-
bis-(4-fluorobenzyl)-ether

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

Density: 1.2±0.1 g/cm3
Boiling Point: 296.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 140.8±19.0 °C
Index of Refraction: 1.540
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 540.09
ACD/KOC (pH 5.5): 3144.14
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 540.09
ACD/KOC (pH 7.4): 3144.14
Polar Surface Area: 9 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 197.7±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00109  (Modified Grain method)
    Subcooled liquid VP: 0.0027 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):  13.93
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-006  atm-m3/mole
   Group Method:   6.58E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.412E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -3.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3313
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8590  (months      )
   Biowin4 (Primary Survey Model) :   3.5270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0058
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1993
 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):  0.36 Pa (0.0027 mm Hg)
  Log Koa (Koawin est  ): 7.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-006 
       Octanol/air (Koa) model:  5.96E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000301 
       Mackay model           :  0.000666 
       Octanol/air (Koa) model:  0.000476 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3461 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.399 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000484 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5483
      Log Koc:  3.739 

 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 = 2.290 (BCF = 195.1)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1363  hours   (56.81 days)
    Half-Life from Model Lake :   1.5E+004  hours   (625.1 days)

 Removal In Wastewater Treatment:
    Total removal:              24.93  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.316           14.8         1000       
   Water     13.2            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  2.94            1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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