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2,4-Dioxa-3-thiatetracyclo[5.2.1.1~5,8~.0~1,5~]undecane-7,8-dicarboxylic acid 3,3-dioxide
O=C(O)C24CC13OS(=O)(=O)OC3(CC2(C(=O)O)C1)C4
InChI=1S/C10H10O8S/c11-5(12)7-1-9-3-8(7,6(13)14)4-10(9,2-7)18-19(15,16)17-9/h1-4H2,(H,11,12)(H,13,14)
SSYXNCUZTFNHQM-UHFFFAOYSA-N
CSID:9612599, http://www.chemspider.com/Chemical-Structure.9612599.html (accessed 23:42, Jun 14, 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): 453.00 (Adapted Stein & Brown method) Melting Pt (deg C): 190.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-009 (Modified Grain method) Subcooled liquid VP: 4.14E-007 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): 6.622e+005 log Kow used: -1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16661 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.377E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.50 (KowWin est) Log Kaw used: -14.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0190 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4385 (weeks-months) Biowin4 (Primary Survey Model) : 3.5864 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5604 Biowin6 (MITI Non-Linear Model): 0.2607 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6073 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): 5.52E-005 Pa (4.14E-007 mm Hg) Log Koa (Koawin est ): 13.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0543 Octanol/air (Koa) model: 6.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.663 Mackay model : 0.813 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.0063 E-12 cm3/molecule-sec Half-Life = 2.670 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.038 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 363.6 Log Koc: 2.561 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 = 0.500 (BCF = 3.162) log Kow used: -1.50 (estimated) Volatilization from Water: Henry LC: 2.98E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.347E+013 hours (1.395E+012 days) Half-Life from Model Lake : 3.652E+014 hours (1.521E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.56e-009 64.1 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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