Try beta.chemspider
1,9,10,11,12,12-Hexachloro-4,6-dioxa-5-thiatricyclo[7.2.1.0~2,8~]dodec-10-ene 5,5-dioxide
C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
AAPVQEMYVNZIOO-UHFFFAOYSA-N
CSID:13338, http://www.chemspider.com/Chemical-Structure.13338.html (accessed 19:23, May 21, 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) = 3.64 Log Kow (Exper. database match) = 3.66 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.46 (Adapted Stein & Brown method) Melting Pt (deg C): 170.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-007 (Modified Grain method) MP (exp database): 181-182 deg C VP (exp database): 2.80E-07 mm Hg at 25 deg C Subcooled liquid VP: 9.77E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.651 log Kow used: 3.66 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.48 mg/L (20 deg C) Exper. Ref: SHIU,WY ET AL. (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47998 mg/L Wat Sol (Exper. database match) = 0.48 Exper. Ref: SHIU,WY ET AL. (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-008 atm-m3/mole Group Method: Incomplete Exper Database: 3.25E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.910E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (exp database) Log Kaw used: -4.877 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6739 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.5891 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1736 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2723 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4157 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): 0.0013 Pa (9.77E-006 mm Hg) Log Koa (Koawin est ): 8.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0023 Octanol/air (Koa) model: 8.45E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0768 Mackay model : 0.156 Octanol/air (Koa) model: 0.00672 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.0519 E-12 cm3/molecule-sec Half-Life = 1.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.179 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003579 E-17 cm3/molecule-sec Half-Life = 320.239 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.226E+004 Log Koc: 4.509 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 = 2.118 (BCF = 131.3) log Kow used: 3.66 (expkow database) Volatilization from Water: Henry LC: 3.25E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3707 hours (154.5 days) Half-Life from Model Lake : 4.061E+004 hours (1692 days) Removal In Wastewater Treatment: Total removal: 17.23 percent Total biodegradation: 0.22 percent Total sludge adsorption: 16.99 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.137 28.3 1000 Water 6.14 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 1.04 3.89e+004 0 Persistence Time: 5.17e+003 hr
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