Try beta.chemspider
2-[(Methylsulfanyl)methyl]furan
CSCc1ccco1
InChI=1S/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H3
SKSFHXVDHVKIBN-UHFFFAOYSA-N
CSID:452683, http://www.chemspider.com/Chemical-Structure.452683.html (accessed 18:52, Apr 25, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 172.73 (Adapted Stein & Brown method) Melting Pt (deg C): -19.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1843 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1654.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.33E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.254E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -2.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6865 Biowin2 (Non-Linear Model) : 0.7665 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9159 (weeks ) Biowin4 (Primary Survey Model) : 3.6628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3001 Biowin6 (MITI Non-Linear Model): 0.2850 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4629 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): 167 Pa (1.25 mm Hg) Log Koa (Koawin est ): 4.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E-008 Octanol/air (Koa) model: 9.48E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.5E-007 Mackay model : 1.44E-006 Octanol/air (Koa) model: 7.59E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.6824 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.160 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 517.8 Log Koc: 2.714 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 = 0.837 (BCF = 6.877) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 6.33E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.63 hours Half-Life from Model Lake : 221.8 hours (9.241 days) Removal In Wastewater Treatment: Total removal: 5.42 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 percent Total to Air: 3.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.412 2.32 1000 Water 31.5 360 1000 Soil 68 720 1000 Sediment 0.111 3.24e+003 0 Persistence Time: 351 hr
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