ChemSpider 2D Image | Fluretofen | C14H9F

Fluretofen

  • Molecular FormulaC14H9F
  • Average mass196.220 Da
  • Monoisotopic mass196.068832 Da
  • ChemSpider ID38339

More details:






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

1,1'-Biphenyl, 4'-ethynyl-2-fluoro- [ACD/Index Name]
4'-Ethinyl-2-fluorbiphenyl [German] [ACD/IUPAC Name]
4'-Ethynyl-2-fluoro-1,1'-biphenyl
4'-Ethynyl-2-fluorobiphenyl [ACD/IUPAC Name]
4'-Éthynyl-2-fluorobiphényle [French] [ACD/IUPAC Name]
56917-29-4 [RN]
Fluretofen [INN] [USAN]
flurétofène [French] [INN]
Fluretofeno [Spanish] [INN]
Fluretofenum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LY 93819 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 282.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 122.8±15.7 °C
Index of Refraction: 1.595
Molar Refractivity: 58.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 730.83
ACD/KOC (pH 5.5): 3904.08
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 730.83
ACD/KOC (pH 7.4): 3904.08
Polar Surface Area: 0 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 172.5±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000425  (Modified Grain method)
    Subcooled liquid VP: 0.00149 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):  11.29
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.720E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -2.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1559
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2115
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.199 Pa (0.00149 mm Hg)
  Log Koa (Koawin est  ): 6.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  9.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000545 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  7.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0504 E-12 cm3/molecule-sec
      Half-Life =     1.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.771 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): 0.000876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.234E+004
      Log Koc:  4.510 

 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 = 2.553 (BCF = 357)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.000106 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.167  hours
    Half-Life from Model Lake :      217.5  hours   (9.061 days)

 Removal In Wastewater Treatment:
    Total removal:              43.27  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.89  percent
    Total to Air:                2.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            24.7         1000       
   Water     12.6            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  4.95            8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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