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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