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2-(1,3-Benzodithiol-2-ylidenemethyl)furan
c1ccc2c(c1)SC(=Cc3ccco3)S2
InChI=1S/C12H8OS2/c1-2-6-11-10(5-1)14-12(15-11)8-9-4-3-7-13-9/h1-8H
LYOMHVZOMWRGEV-UHFFFAOYSA-N
CSID:789398, http://www.chemspider.com/Chemical-Structure.789398.html (accessed 09:17, May 29, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.51 (Adapted Stein & Brown method) Melting Pt (deg C): 124.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-005 (Modified Grain method) Subcooled liquid VP: 0.000178 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): 11.33 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.937E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -4.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6369 Biowin2 (Non-Linear Model) : 0.4280 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6858 (weeks-months) Biowin4 (Primary Survey Model) : 3.5126 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0847 Biowin6 (MITI Non-Linear Model): 0.0352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0946 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): 0.0237 Pa (0.000178 mm Hg) Log Koa (Koawin est ): 8.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000126 Octanol/air (Koa) model: 9.42E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00454 Mackay model : 0.01 Octanol/air (Koa) model: 0.00748 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.6967 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.967 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.686E+004 Log Koc: 4.567 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 = 2.381 (BCF = 240.3) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 6.38E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1400 hours (58.35 days) Half-Life from Model Lake : 1.54E+004 hours (641.8 days) Removal In Wastewater Treatment: Total removal: 30.08 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0716 1.69 1000 Water 17 900 1000 Soil 78.9 1.8e+003 1000 Sediment 4.01 8.1e+003 0 Persistence Time: 1.1e+003 hr
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