4-(2-Methyl-2-propanyl)tetrahydro-2H-thiopyran-4-ol 1-oxide
CC(C)(C)C1(CC[S+](CC1)[O-])O
InChI=1S/C9H18O2S/c1-8(2,3)9(10)4-6-12(11)7-5-9/h10H,4-7H2,1-3H3
BKPWCHDEUGQJRG-UHFFFAOYSA-N
CSID:8373512, http://www.chemspider.com/Chemical-Structure.8373512.html (accessed 08:53, Mar 28, 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) = 0.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.07 (Adapted Stein & Brown method) Melting Pt (deg C): 77.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-005 (Modified Grain method) Subcooled liquid VP: 0.000185 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): 2.162e+004 log Kow used: 0.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6839e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.752E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.42 (KowWin est) Log Kaw used: -9.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2891 Biowin2 (Non-Linear Model) : 0.0415 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3544 (weeks-months) Biowin4 (Primary Survey Model) : 3.2663 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3614 Biowin6 (MITI Non-Linear Model): 0.2376 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5511 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): 0.0247 Pa (0.000185 mm Hg) Log Koa (Koawin est ): 10.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000122 Octanol/air (Koa) model: 0.00272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00437 Mackay model : 0.00964 Octanol/air (Koa) model: 0.179 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.2945 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.470 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.2 Log Koc: 1.049 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: 0.42 (estimated) Volatilization from Water: Henry LC: 5.81E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.39E+008 hours (5.792E+006 days) Half-Life from Model Lake : 1.517E+009 hours (6.319E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.99e-005 2.94 1000 Water 44.7 900 1000 Soil 55.2 1.8e+003 1000 Sediment 0.0881 8.1e+003 0 Persistence Time: 996 hr
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