Try beta.chemspider
1,1'-(1,1-Dioxidotetrahydrothiene-2,5-diyl)bis(2,2-dimethyl-1-propanol)
CC(C)(C)C(C1CCC(S1(=O)=O)C(C(C)(C)C)O)O
InChI=1S/C14H28O4S/c1-13(2,3)11(15)9-7-8-10(19(9,17)18)12(16)14(4,5)6/h9-12,15-16H,7-8H2,1-6H3
VITMVLSVBILESU-UHFFFAOYSA-N
CSID:250712, http://www.chemspider.com/Chemical-Structure.250712.html (accessed 22:35, May 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.90 (Adapted Stein & Brown method) Melting Pt (deg C): 142.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-008 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 544.7 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33162 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.700E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -8.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5579 Biowin2 (Non-Linear Model) : 0.0867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4486 (weeks-months) Biowin4 (Primary Survey Model) : 3.3778 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2651 Biowin6 (MITI Non-Linear Model): 0.0484 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5371 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): 2.27E-005 Pa (1.7E-007 mm Hg) Log Koa (Koawin est ): 9.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.132 Octanol/air (Koa) model: 0.00238 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.827 Mackay model : 0.914 Octanol/air (Koa) model: 0.16 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.9409 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.424 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.560 (BCF = 3.627) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 1.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.102E+006 hours (3.793E+005 days) Half-Life from Model Lake : 9.93E+007 hours (4.137E+006 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.00773 4.85 1000 Water 30.3 900 1000 Soil 69.6 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.22e+003 hr
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