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4-[(4-Methylphenyl)sulfonyl]-1-(phenylethynyl)cyclohexanol
Cc1ccc(cc1)S(=O)(=O)C2CCC(CC2)(C#Cc3ccccc3)O
InChI=1S/C21H22O3S/c1-17-7-9-19(10-8-17)25(23,24)20-12-15-21(22,16-13-20)14-11-18-5-3-2-4-6-18/h2-10,20,22H,12-13,15-16H2,1H3
ONJFHGIMBXFJCG-UHFFFAOYSA-N
CSID:12284145, http://www.chemspider.com/Chemical-Structure.12284145.html (accessed 03:01, Jul 6, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.65 (Adapted Stein & Brown method) Melting Pt (deg C): 210.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-012 (Modified Grain method) Subcooled liquid VP: 2.54E-010 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): 3.454 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.904 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.84E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.659E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -10.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.175 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5776 Biowin2 (Non-Linear Model) : 0.2023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1509 (months ) Biowin4 (Primary Survey Model) : 3.1192 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0680 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9512 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): 3.39E-008 Pa (2.54E-010 mm Hg) Log Koa (Koawin est ): 14.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 88.6 Octanol/air (Koa) model: 36.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.8346 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.011 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.701E+004 Log Koc: 4.431 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 = 2.209 (BCF = 161.9) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 9.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.12E+009 hours (4.668E+007 days) Half-Life from Model Lake : 1.222E+010 hours (5.092E+008 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 0.0179 4 1000 Water 9.6 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 1.67 1.3e+004 0 Persistence Time: 2.57e+003 hr
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