Try beta.chemspider
2,2'-[5-(2-Methyl-2-propanyl)-2-(methylsulfanyl)-1,3-phenylene]di(2-propanol)
CC(C)(C)c1cc(c(c(c1)C(C)(C)O)SC)C(C)(C)O
InChI=1S/C17H28O2S/c1-15(2,3)11-9-12(16(4,5)18)14(20-8)13(10-11)17(6,7)19/h9-10,18-19H,1-8H3
LHIFEALKVIIBNF-UHFFFAOYSA-N
CSID:291917, http://www.chemspider.com/Chemical-Structure.291917.html (accessed 03:20, Apr 24, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.17 (Adapted Stein & Brown method) Melting Pt (deg C): 140.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-008 (Modified Grain method) Subcooled liquid VP: 2.91E-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): 0.9909 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.227 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.795E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -7.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0546 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9076 (months ) Biowin4 (Primary Survey Model) : 2.9597 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0527 Biowin6 (MITI Non-Linear Model): 0.0117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9940 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): 3.88E-005 Pa (2.91E-007 mm Hg) Log Koa (Koawin est ): 11.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0773 Octanol/air (Koa) model: 0.194 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.736 Mackay model : 0.861 Octanol/air (Koa) model: 0.939 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7154 E-12 cm3/molecule-sec Half-Life = 0.640 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.679 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 179.4 Log Koc: 2.254 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 = 3.009 (BCF = 1021) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 2.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.918E+005 hours (2.049E+004 days) Half-Life from Model Lake : 5.365E+006 hours (2.235E+005 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.0299 15.4 1000 Water 7.14 1.44e+003 1000 Soil 78.2 2.88e+003 1000 Sediment 14.6 1.3e+004 0 Persistence Time: 3.11e+003 hr
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