Try beta.chemspider
2,4,4,6,6-Pentamethyl-2-heptanethiol
CC(C)(C)CC(C)(C)CC(C)(C)S
InChI=1S/C12H26S/c1-10(2,3)8-11(4,5)9-12(6,7)13/h13H,8-9H2,1-7H3
OVYGJXSSBNTCEW-UHFFFAOYSA-N
CSID:3307803, http://www.chemspider.com/Chemical-Structure.3307803.html (accessed 15:47, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 214.82 (Adapted Stein & Brown method) Melting Pt (deg C): 3.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.171 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.4336 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2979 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.90E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.050E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: 0.382 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0994 Biowin2 (Non-Linear Model) : 0.0065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1155 (months ) Biowin4 (Primary Survey Model) : 3.0954 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4146 Biowin6 (MITI Non-Linear Model): 0.2450 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6716 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): 21.1 Pa (0.158 mm Hg) Log Koa (Koawin est ): 5.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-007 Octanol/air (Koa) model: 7.21E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.14E-006 Mackay model : 1.14E-005 Octanol/air (Koa) model: 5.77E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.4971 E-12 cm3/molecule-sec Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.517 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.27E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3179 Log Koc: 3.502 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 = 3.801 (BCF = 6319) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 0.059 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.466 hours Half-Life from Model Lake : 135.3 hours (5.637 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.48 percent Total biodegradation: 0.41 percent Total sludge adsorption: 71.22 percent Total to Air: 24.85 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.186 7.03 1000 Water 3.07 1.44e+003 1000 Soil 48.3 2.88e+003 1000 Sediment 48.5 1.3e+004 0 Persistence Time: 2.51e+003 hr
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