Try beta.chemspider
4,5,6-Tri(2-thienyl)-1-benzothiophene
s1cccc1c2c(c(cc3sccc23)c4sccc4)c5sccc5
InChI=1S/C20H12S4/c1-4-15(21-8-1)14-12-18-13(7-11-24-18)19(16-5-2-9-22-16)20(14)17-6-3-10-23-17/h1-12H
FHUGYUOUJXRPNI-UHFFFAOYSA-N
CSID:9037113, http://www.chemspider.com/Chemical-Structure.9037113.html (accessed 01:38, Jul 8, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.98 (Adapted Stein & Brown method) Melting Pt (deg C): 247.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-012 (Modified Grain method) Subcooled liquid VP: 3.3E-010 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): 0.0009873 log Kow used: 7.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00024125 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.390E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.74 (KowWin est) Log Kaw used: -6.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5664 Biowin2 (Non-Linear Model) : 0.0835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3582 (weeks-months) Biowin4 (Primary Survey Model) : 3.2987 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3214 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3091 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.5209 BioHC Half-Life (days) : 33.1810 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.4E-008 Pa (3.3E-010 mm Hg) Log Koa (Koawin est ): 13.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 68.2 Octanol/air (Koa) model: 15.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.1460 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.408 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 : 9.104E+006 Log Koc: 6.959 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 = 3.794 (BCF = 6219) log Kow used: 7.74 (estimated) Volatilization from Water: Henry LC: 2.08E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.491E+004 hours (2288 days) Half-Life from Model Lake : 5.992E+005 hours (2.497E+004 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0366 2.82 1000 Water 1.91 900 1000 Soil 29.8 1.8e+003 1000 Sediment 68.3 8.1e+003 0 Persistence Time: 3.18e+003 hr
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