Try beta.chemspider
- 2 of 2 defined stereocentres
(9R,10S)-9,10-Dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one
O=C2O[C@@H]([C@@H](C1(SCCS1)C2)C)C
InChI=1S/C9H14O2S2/c1-6-7(2)11-8(10)5-9(6)12-3-4-13-9/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1
CWPCCLNSHUJFTG-NKWVEPMBSA-N
CSID:9053903, http://www.chemspider.com/Chemical-Structure.9053903.html (accessed 23:50, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.18 (Adapted Stein & Brown method) Melting Pt (deg C): 110.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-005 (Modified Grain method) Subcooled liquid VP: 0.000251 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): 274.3 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 166.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.802E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -6.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6339 Biowin2 (Non-Linear Model) : 0.9059 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6448 (weeks-months) Biowin4 (Primary Survey Model) : 3.6083 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5589 Biowin6 (MITI Non-Linear Model): 0.3911 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2334 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): 0.0335 Pa (0.000251 mm Hg) Log Koa (Koawin est ): 8.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96E-005 Octanol/air (Koa) model: 0.000147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00323 Mackay model : 0.00712 Octanol/air (Koa) model: 0.0116 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.3135 E-12 cm3/molecule-sec Half-Life = 0.479 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.752 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00517 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 379.4 Log Koc: 2.579 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 = 1.200 (BCF = 15.86) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 1.21E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.15E+004 hours (2979 days) Half-Life from Model Lake : 7.801E+005 hours (3.25E+004 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 0.0839 11.5 1000 Water 17.5 900 1000 Soil 82.3 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.46e+003 hr
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