2,2′:5′,2”:5”,2”’:5”’,2”’‘:5””,2””’-Sexithiophene C24H14S6 structure

C24H14S6 structure
Molecular Formula C24H14S6
Average mass 494.758 Da
Density 1.4±0.1 g/cm3
Boiling Point 608.5±50.0 °C at 760 mmHg
Flash Point 245.5±16.3 °C
Molar Refractivity 139.5±0.3 cm3
Polarizability 55.3±0.5 10-24cm3
Surface Tension 57.9±3.0 dyne/cm
Molar Volume 352.7±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 608.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 245.5±16.3 °C
Index of Refraction: 1.721
Molar Refractivity: 139.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 11.48
ACD/LogD (pH 5.5): 9.61
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4011385.25
ACD/LogD (pH 7.4): 9.61
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4011385.25
Polar Surface Area: 169 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 352.7±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) = 9.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 712.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 311.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.83E-017 (Modified Grain method)
 Subcooled liquid VP: 7.96E-014 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): 3.764e-006
 log Kow used: 9.73 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.5711e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.70E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.353E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 9.73 (KowWin est)
 Log Kaw used: -7.820 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.550
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5120
 Biowin2 (Non-Linear Model) : 0.0177
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1059 (months )
 Biowin4 (Primary Survey Model) : 3.1340 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.6447
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4999
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.5979
 BioHC Half-Life (days) : 39.6219

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.06E-011 Pa (7.96E-014 mm Hg)
 Log Koa (Koawin est ): 17.550
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.83E+005 
 Octanol/air (Koa) model: 8.71E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 80.4218 E-12 cm3/molecule-sec
 Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.596 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.233E+008
 Log Koc: 8.510 

 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 = 1.064 (BCF = 11.59)
 log Kow used: 9.73 (estimated)

 Volatilization from Water:
 Henry LC: 3.7E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.52E+006 hours (1.467E+005 days)
 Half-Life from Model Lake : 3.84E+007 hours (1.6E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 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 0.0267 3.19 1000 
 Water 1.36 1.44e+003 1000 
 Soil 31.5 2.88e+003 1000 
 Sediment 67.1 1.3e+004 0 
 Persistence Time: 4.86e+003 hr




 

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