Tristhieno[2′,3′:5,6;3”,2”:3,4;3”’,2”’:7,8]cycloocta[1,2-b]thiophene C16H8S4 structure

C16H8S4 structure
Molecular Formula C16H8S4
Average mass 328.495 Da
Density 1.6±0.1 g/cm3
Boiling Point 574.9±50.0 °C at 760 mmHg
Flash Point 475.1±31.6 °C
Molar Refractivity 95.4±0.4 cm3
Polarizability 37.8±0.5 10-24cm3
Surface Tension 83.9±5.0 dyne/cm
Molar Volume 199.6±5.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point: 574.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 475.1±31.6 °C
Index of Refraction: 1.936
Molar Refractivity: 95.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 747.09
ACD/KOC (pH 5.5): 3966.08
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 747.09
ACD/KOC (pH 7.4): 3966.08
Polar Surface Area: 101 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 83.9±5.0 dyne/cm
Molar Volume: 199.6±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) = 3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 452.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): 190.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.03E-009 (Modified Grain method)
 Subcooled liquid VP: 4.33E-007 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): 3.79
 log Kow used: 3.91 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 38.119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.94E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.157E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.91 (KowWin est)
 Log Kaw used: -4.793 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.703
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5912
 Biowin2 (Non-Linear Model) : 0.1603
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4733 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3738 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2156
 Biowin6 (MITI Non-Linear Model): 0.0012
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2479
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 3.1715
 BioHC Half-Life (days) : 1484.0746

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.77E-005 Pa (4.33E-007 mm Hg)
 Log Koa (Koawin est ): 8.703
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.052 
 Octanol/air (Koa) model: 0.000124 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.652 
 Mackay model : 0.806 
 Octanol/air (Koa) model: 0.00981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 509.1537 E-12 cm3/molecule-sec
 Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.125 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.320000 E-17 cm3/molecule-sec
 Half-Life = 0.494 Days (at 7E11 mol/cm3)
 Half-Life = 11.855 Hrs
 Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.872E+005
 Log Koc: 5.688 

 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 = 2.314 (BCF = 206)
 log Kow used: 3.91 (estimated)

 Volatilization from Water:
 Henry LC: 3.94E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2695 hours (112.3 days)
 Half-Life from Model Lake : 2.955E+004 hours (1231 days)

 Removal In Wastewater Treatment:
 Total removal: 26.14 percent
 Total biodegradation: 0.29 percent
 Total sludge adsorption: 25.84 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0209 0.484 1000 
 Water 17.2 900 1000 
 Soil 79.5 1.8e+003 1000 
 Sediment 3.28 8.1e+003 0 
 Persistence Time: 1.09e+003 hr




 

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