Flurothyl C4H4F6O structure

Flashcard maker : William Hopper

Molecular Formula C4H4F6O
Average mass 182.064 Da
Density 1.4±0.1 g/cm3
Boiling Point 63.9±0.0 °C at 760 mmHg
Flash Point 1.7±0.0 °C
Molar Refractivity 23.2±0.3 cm3
Polarizability 9.2±0.5 10-24cm3
Surface Tension 13.9±3.0 dyne/cm
Molar Volume 133.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      62-63 °C SynQuest 9468, 2107-3-18
    • Experimental Vapor Pressure:

      115 mmHg SynQuest
      115 °C SynQuest 9468
      115 mmHg SynQuest 9468, 2107-3-18
    • Experimental Flash Point:

      1 °C SynQuest 9468, 2107-3-18
    • Experimental Gravity:

      25 g/mL SynQuest 2107-3-18
      1.404 g/mL SynQuest 2107-3-18
      1.41 g/mL Fluorochem
      1.41 g/l Fluorochem 003472
    • Experimental Refraction Index:

      1.3 SynQuest 9468, 2107-3-18
    • Experimental Solubility:

      No data available MedChem Express http://www.medchemexpress.com/Diazinon.html, HY-B1112
  • Miscellaneous
    • Safety:

      Flammable/Irritant/Convulsant SynQuest 2107-3-18, 9468
      R11,R18,R36/37/38 SynQuest 2107-3-18, 9468
      S16,S23,s24/25,S26,S33,S36/37/39,S45 SynQuest 2107-3-18, 9468
    • Target Organs:

      Others TargetMol T1017
    • Compound Source:

      synthetic; SK&F-6539 Microsource
      [01505430]
    • Bio Activity:

      Fluorothyl is an electrolyte co-solvent for mitigating self-discharge in lithium-sulfur batteries. MedChem Express http://www.medchemexpress.com/Diazinon.html, HY-B1112
      Others MedChem Express HY-B1112
      Others TargetMol T1017
  • Gas Chromatography
    • Retention Index (Kovats):

      163 (estimated with error: 89) NIST Spectra mainlib_107938, replib_236827

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

Density: 1.4±0.1 g/cm3
Boiling Point: 63.9±0.0 °C at 760 mmHg
Vapour Pressure: 180.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±3.0 kJ/mol
Flash Point: 1.7±0.0 °C
Index of Refraction: 1.277
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.90
ACD/KOC (pH 5.5): 217.08
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.90
ACD/KOC (pH 7.4): 217.08
Polar Surface Area: 9 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 13.9±3.0 dyne/cm
Molar Volume: 133.7±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) = 1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 9.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): -107.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 181 (Mean VP of Antoine & Grain methods)
 MP (exp database): < 25 deg C
 BP (exp database): 63.9 deg C
 VP (exp database): 1.56E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1333
 log Kow used: 1.88 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 455.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.42E-002 atm-m3/mole
 Group Method: 5.23E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.253E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.88 (KowWin est)
 Log Kaw used: 0.586 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.294
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.7273
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7622 (months )
 Biowin4 (Primary Survey Model) : 3.0265 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3751
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6308
 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): 2.08E+004 Pa (156 mm Hg)
 Log Koa (Koawin est ): 1.294
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.44E-010 
 Octanol/air (Koa) model: 4.83E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.21E-009 
 Mackay model : 1.15E-008 
 Octanol/air (Koa) model: 3.86E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0995 E-12 cm3/molecule-sec
 Half-Life = 107.529 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.37E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 72.79
 Log Koc: 1.862 

 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 = 0.748 (BCF = 5.598)
 log Kow used: 1.88 (estimated)

 Volatilization from Water:
 Henry LC: 0.00523 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.528 hours
 Half-Life from Model Lake : 129.8 hours (5.409 days)

 Removal In Wastewater Treatment:
 Total removal: 67.65 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 0.96 percent
 Total to Air: 66.65 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 45.2 1.58e+004 1000 
 Water 45.9 1.44e+003 1000 
 Soil 8.74 2.88e+003 1000 
 Sediment 0.159 1.3e+004 0 
 Persistence Time: 191 hr




 

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