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1-[(2-Methyl-2-propanyl)sulfanyl]-2-pentanol
CCCC(CSC(C)(C)C)O
InChI=1S/C9H20OS/c1-5-6-8(10)7-11-9(2,3)4/h8,10H,5-7H2,1-4H3
JJNFUJFGNXJFSJ-UHFFFAOYSA-N
CSID:475760, http://www.chemspider.com/Chemical-Structure.475760.html (accessed 00:30, Jul 7, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 237.55 (Adapted Stein & Brown method) Melting Pt (deg C): 12.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00722 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 279.6 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 989.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.991E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -5.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6384 Biowin2 (Non-Linear Model) : 0.4749 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7574 (weeks ) Biowin4 (Primary Survey Model) : 3.5694 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5156 Biowin6 (MITI Non-Linear Model): 0.5263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2284 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.909 Pa (0.00682 mm Hg) Log Koa (Koawin est ): 7.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.3E-006 Octanol/air (Koa) model: 1.47E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000119 Mackay model : 0.000264 Octanol/air (Koa) model: 0.00118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.3044 E-12 cm3/molecule-sec Half-Life = 0.440 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.281 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000192 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 54.78 Log Koc: 1.739 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 = 1.385 (BCF = 24.25) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 2.09E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3721 hours (155 days) Half-Life from Model Lake : 4.071E+004 hours (1696 days) Removal In Wastewater Treatment: Total removal: 3.87 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.763 10.6 1000 Water 24.5 360 1000 Soil 74.5 720 1000 Sediment 0.243 3.24e+003 0 Persistence Time: 497 hr
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