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Search term: MF = 'C_{19}H_{15}FO_{3}'
ChemSpider 2D Image | 1-(4-Ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane | C19H15FO3

1-(4-Ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane

  • Molecular FormulaC19H15FO3
  • Average mass310.319 Da
  • Monoisotopic mass310.100525 Da
  • ChemSpider ID2335009

More details:

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

1-(4-Ethinylphenyl)-4-(2-fluorphenyl)-2,6,7-trioxabicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
1-(4-Ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane [ACD/IUPAC Name]
1-(4-Éthynylphényl)-4-(2-fluorophényl)-2,6,7-trioxabicyclo[2.2.2]octane [French] [ACD/IUPAC Name]
2,6,7-Trioxabicyclo[2.2.2]octane, 1-(4-ethynylphenyl)-4-(2-fluorophenyl)- [ACD/Index Name]
1-(4-Ethynylphenyl)-4-(2-fluorophenyl)-2,6,7-trioxabicyclo(2.2.2)octane
131505-64-1 [RN]
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(2-fluoropheny l)-
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(2-fluorophenyl)-
2,6,7-TRIOXABICYCLO[2.2.2]OCTANE,1-(4-ETHYNYLPHENYL)-4-(2-FLUOROPHENY L)-
2,6,7-Trioxabicyclo[2.2.2]octane,1-(4-ethynylphenyl)-4-(2-fluorophenyl)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 410.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 211.1±24.6 °C
Index of Refraction: 1.622
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 781.35
ACD/KOC (pH 5.5): 4095.44
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 781.35
ACD/KOC (pH 7.4): 4095.44
Polar Surface Area: 28 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 235.6±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-007  (Modified Grain method)
    Subcooled liquid VP: 1.35E-005 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):  2.116
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.245E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -7.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6201
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6562  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0774  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0709
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7276
 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):  0.0018 Pa (1.35E-005 mm Hg)
  Log Koa (Koawin est  ): 12.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00167 
       Octanol/air (Koa) model:  0.515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0568 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2007 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.866 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  591.6
      Log Koc:  2.772 

 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 = 2.639 (BCF = 435.5)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.045E+006  hours   (1.685E+005 days)
    Half-Life from Model Lake : 4.412E+007  hours   (1.839E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.000441        7.66         1000       
   Water     3.75            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.85            3.89e+004    0          
     Persistence Time: 8.37e+003 hr

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