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- Double-bond stereo
(6Z)-6-(6H-Cyclopenta[b]thiophen-6-ylidene)-6H-cyclopenta[b]thiophene
s3ccc4/C=C\C(=C2/C=C\c1c2scc1)c34
InChI=1S/C14H8S2/c1-3-11(13-9(1)5-7-15-13)12-4-2-10-6-8-16-14(10)12/h1-8H/b12-11-
PGEPPSGQHHZFTD-QXMHVHEDSA-N
CSID:9689035, http://www.chemspider.com/Chemical-Structure.9689035.html (accessed 17:00, May 3, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.01 (Adapted Stein & Brown method) Melting Pt (deg C): 135.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.35E-006 (Modified Grain method) Subcooled liquid VP: 6.83E-005 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): 0.9556 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.95191 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.770E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -3.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6331 Biowin2 (Non-Linear Model) : 0.4003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6681 (weeks-months) Biowin4 (Primary Survey Model) : 3.5010 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0507 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2041 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.3963 BioHC Half-Life (days) : 249.0747 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00911 Pa (6.83E-005 mm Hg) Log Koa (Koawin est ): 8.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000329 Octanol/air (Koa) model: 6.32E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0118 Mackay model : 0.0257 Octanol/air (Koa) model: 0.00503 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 309.2789 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.900 Min Ozone Reaction: OVERALL Ozone Rate Constant = 12.170000 E-17 cm3/molecule-sec Half-Life = 0.094 Days (at 7E11 mol/cm3) Half-Life = 2.260 Hrs Fraction sorbed to airborne particulates (phi): 0.0187 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.21E+004 Log Koc: 4.624 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 = 3.309 (BCF = 2039) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 1.54E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 60.52 hours (2.522 days) Half-Life from Model Lake : 790.2 hours (32.93 days) Removal In Wastewater Treatment: Total removal: 83.37 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.55 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0199 0.607 1000 Water 9.53 900 1000 Soil 56.4 1.8e+003 1000 Sediment 34.1 8.1e+003 0 Persistence Time: 1.54e+003 hr
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