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5,6-Dihydro-4H-thieno[2,3-b]thiopyran-4-one
C1CSC2=C(C1=O)C=CS2
InChI=1S/C7H6OS2/c8-6-2-4-10-7-5(6)1-3-9-7/h1,3H,2,4H2
QHIWYFNTGCSHTG-UHFFFAOYSA-N
CSID:9205448, http://www.chemspider.com/Chemical-Structure.9205448.html (accessed 20:59, Apr 24, 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.76 (Adapted Stein & Brown method) Melting Pt (deg C): 86.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000812 (Modified Grain method) Subcooled liquid VP: 0.00318 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): 1244 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2339.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.85E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.462E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -5.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6733 Biowin2 (Non-Linear Model) : 0.5345 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8005 (weeks ) Biowin4 (Primary Survey Model) : 3.5799 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3793 Biowin6 (MITI Non-Linear Model): 0.3010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0133 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): 0.424 Pa (0.00318 mm Hg) Log Koa (Koawin est ): 7.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.08E-006 Octanol/air (Koa) model: 8.38E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000256 Mackay model : 0.000566 Octanol/air (Koa) model: 0.00067 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.6094 E-12 cm3/molecule-sec Half-Life = 0.309 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.709 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000411 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 93.11 Log Koc: 1.969 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 = -0.014 (BCF = 0.9689) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 6.85E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.115E+004 hours (464.7 days) Half-Life from Model Lake : 1.218E+005 hours (5074 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 0.489 7.42 1000 Water 28.6 360 1000 Soil 70.8 720 1000 Sediment 0.0989 3.24e+003 0 Persistence Time: 494 hr
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