ChemSpider 2D Image | 4,4'-DIMETHOXYOCTAFLUOROBIPHENYL | C14H6F8O2

4,4'-DIMETHOXYOCTAFLUOROBIPHENYL

  • Molecular FormulaC14H6F8O2
  • Average mass358.184 Da
  • Monoisotopic mass358.024017 Da
  • ChemSpider ID230956

More details:

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

1,1'-Biphenyl, 2,2',3,3',5,5',6,6'-octafluoro-4,4'-dimethoxy- [ACD/Index Name]
2,2',3,3',5,5',6,6'-Octafluor-4,4'-dimethoxybiphenyl [German] [ACD/IUPAC Name]
2,2',3,3',5,5',6,6'-Octafluoro-4,4'-dimethoxy-1,1'-biphenyl
2,2',3,3',5,5',6,6'-Octafluoro-4,4'-dimethoxybiphenyl [ACD/IUPAC Name]
2,2',3,3',5,5',6,6'-Octafluoro-4,4'-diméthoxybiphényle [French] [ACD/IUPAC Name]
2200-71-7 [RN]
4,4'-DIMETHOXYOCTAFLUOROBIPHENYL
[2200-71-7] [RN]
1,1'-Biphenyl,2,2',3,3',5,5',6,6'-octafluoro-4,4'-dimethoxy-
1,2,4,5-tetrafluoro-3-methoxy-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)benzene
More...

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

102210_ALDRICH [DBID]
BIM-0007529.P001 [DBID]
CBMicro_007557 [DBID]
NSC97033 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 280.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 131.1±23.2 °C
Index of Refraction: 1.455
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2253.88
ACD/KOC (pH 5.5): 8742.27
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2253.88
ACD/KOC (pH 7.4): 8742.27
Polar Surface Area: 18 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 236.4±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000258  (Modified Grain method)
    Subcooled liquid VP: 0.00137 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):  0.1063
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-006  atm-m3/mole
   Group Method:   1.12E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -3.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -5.6391
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -0.9641  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1768
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0330
 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):  0.183 Pa (0.00137 mm Hg)
  Log Koa (Koawin est  ): 9.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  0.000399 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000593 
       Mackay model           :  0.00131 
       Octanol/air (Koa) model:  0.0309 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3029 E-12 cm3/molecule-sec
      Half-Life =     3.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.92E+005
      Log Koc:  5.283 

 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 = 3.552 (BCF = 3564)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.12 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.932  hours
    Half-Life from Model Lake :      179.8  hours   (7.491 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.79  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    56.24  percent
    Total to Air:               43.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.69            77.7         1000       
   Water     5.45            4.32e+003    1000       
   Soil      13.9            8.64e+003    1000       
   Sediment  78              3.89e+004    0          
     Persistence Time: 1.63e+003 hr

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