Try beta.chemspider
2-(2-Thienyl)-1,3-oxathiolane
s1cccc1C2OCCS2
InChI=1S/C7H8OS2/c1-2-6(9-4-1)7-8-3-5-10-7/h1-2,4,7H,3,5H2
ZAAQPIHIKRSFGV-UHFFFAOYSA-N
CSID:9369673, http://www.chemspider.com/Chemical-Structure.9369673.html (accessed 02:24, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.72 (Adapted Stein & Brown method) Melting Pt (deg C): 65.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00576 (Modified Grain method) Subcooled liquid VP: 0.0138 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): 3168 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4453.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.121E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -5.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3182 Biowin2 (Non-Linear Model) : 0.0538 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8098 (weeks ) Biowin4 (Primary Survey Model) : 3.5895 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2555 Biowin6 (MITI Non-Linear Model): 0.1887 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0856 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): 1.84 Pa (0.0138 mm Hg) Log Koa (Koawin est ): 6.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E-006 Octanol/air (Koa) model: 1.07E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.89E-005 Mackay model : 0.00013 Octanol/air (Koa) model: 8.53E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.1888 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.232 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 9.47E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 99.98 Log Koc: 2.000 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 = 0.452 (BCF = 2.829) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 1.78E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4318 hours (179.9 days) Half-Life from Model Lake : 4.722E+004 hours (1967 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.29 2.46 1000 Water 37.8 360 1000 Soil 61.8 720 1000 Sediment 0.0899 3.24e+003 0 Persistence Time: 393 hr
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