ChemSpider 2D Image | 11,11-Difluorobicyclo[4.4.1]undeca-1,3,5,7,9-pentaene | C11H8F2

11,11-Difluorobicyclo[4.4.1]undeca-1,3,5,7,9-pentaene

  • Molecular FormulaC11H8F2
  • Average mass178.178 Da
  • Monoisotopic mass178.059402 Da
  • ChemSpider ID123886

More details:

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

11,11-Difluorbicyclo[4.4.1]undeca-1,3,5,7,9-pentaen [German] [ACD/IUPAC Name]
11,11-Difluoro-1,6-methano[10]annulene
11,11-Difluorobicyclo[4.4.1]undeca-1,3,5,7,9-pentaene [ACD/IUPAC Name]
11,11-Difluorobicyclo[4.4.1]undéca-1,3,5,7,9-pentaène [French] [ACD/IUPAC Name]
19026-91-6 [RN]
Bicyclo[4.4.1]undeca-1,3,5,7,9-pentaene, 11,11-difluoro- [ACD/Index Name]
L77 AHJ AF AF [WLN]
AC1L3H0O
AKOS004910160
BICYCLO[4.4.1]UNDECA-1,3,5,7,9-PENTAENE,11,11-DIFLUORO- (8CI,9CI)
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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: 295.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 110.0±12.4 °C
Index of Refraction: 1.556
Molar Refractivity: 48.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 74.25
ACD/KOC (pH 5.5): 759.71
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 74.25
ACD/KOC (pH 7.4): 759.71
Polar Surface Area: 0 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 31.9±5.0 dyne/cm
Molar Volume: 150.0±5.0 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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.314  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.563
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.323E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  1.015  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4788
   Biowin2 (Non-Linear Model)     :   0.2236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3339
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0863
 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):  38.8 Pa (0.291 mm Hg)
  Log Koa (Koawin est  ): 3.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-008 
       Octanol/air (Koa) model:  1.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.79E-006 
       Mackay model           :  6.19E-006 
       Octanol/air (Koa) model:  9.29E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.4070 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.795000 E-17 cm3/molecule-sec
      Half-Life =     0.638 Days (at 7E11 mol/cm3)
      Half-Life =     15.323 Hrs
   Fraction sorbed to airborne particulates (phi): 4.49E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8426
      Log Koc:  3.926 

 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 = 2.911 (BCF = 813.8)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.253 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.365  hours
    Half-Life from Model Lake :      126.8  hours   (5.284 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.29  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    40.10  percent
    Total to Air:               59.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.367           0.965        1000       
   Water     25.8            900          1000       
   Soil      44.2            1.8e+003     1000       
   Sediment  29.7            8.1e+003     0          
     Persistence Time: 300 hr

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