3,3′-(3,3,4,4,5,5-Hexafluoro-1-cyclopentene-1,2-diyl)bis(2-methyl-1-benzothiophene) C23H14F6S2 structure

C23H14F6S2 structure
Molecular Formula C23H14F6S2
Average mass 468.478 Da
Density 1.5±0.1 g/cm3
Boiling Point 506.1±50.0 °C at 760 mmHg
Flash Point 259.9±30.1 °C
Molar Refractivity 113.4±0.4 cm3
Polarizability 45.0±0.5 10-24cm3
Surface Tension 47.2±5.0 dyne/cm
Molar Volume 316.0±5.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 506.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 259.9±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 10.22
ACD/LogD (pH 5.5): 8.13
ACD/BCF (pH 5.5): 889354.19
ACD/KOC (pH 5.5): 630836.38
ACD/LogD (pH 7.4): 8.13
ACD/BCF (pH 7.4): 889354.19
ACD/KOC (pH 7.4): 630836.38
Polar Surface Area: 56 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 316.0±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) = 9.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 490.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): 208.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.46E-010 (Modified Grain method)
 Subcooled liquid VP: 4.78E-008 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): 1.33e-006
 log Kow used: 9.16 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.6848e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.78E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.531E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 9.16 (KowWin est)
 Log Kaw used: -2.811 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.971
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0821
 Biowin2 (Non-Linear Model) : 0.0005
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.3778 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.5745 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2258
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.6736
 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): 6.37E-006 Pa (4.78E-008 mm Hg)
 Log Koa (Koawin est ): 11.971
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.471 
 Octanol/air (Koa) model: 0.23 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.944 
 Mackay model : 0.974 
 Octanol/air (Koa) model: 0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 164.7196 E-12 cm3/molecule-sec
 Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.779 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec
 Half-Life = 0.045 Days (at 7E11 mol/cm3)
 Half-Life = 1.091 Hrs
 Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.149E+008
 Log Koc: 8.332 

 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 = 1.851 (BCF = 71.04)
 log Kow used: 9.16 (estimated)

 Volatilization from Water:
 Henry LC: 3.78E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 35.73 hours (1.489 days)
 Half-Life from Model Lake : 571.3 hours (23.8 days)

 Removal In Wastewater Treatment:
 Total removal: 94.03 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 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 0.00278 0.642 1000 
 Water 0.746 4.32e+003 1000 
 Soil 39.6 8.64e+003 1000 
 Sediment 59.6 3.89e+004 0 
 Persistence Time: 1.07e+004 hr


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