- Double-bond stereo
6-{(1E)-1-[4-(Ethylsulfonyl)phenyl]-1-propen-2-yl}-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene
CCS(=O)(=O)c1ccc(cc1)/C=C(\C)/c2ccc3c(c2)C(CCC3(C)C)(C)C
InChI=1S/C25H32O2S/c1-7-28(26,27)21-11-8-19(9-12-21)16-18(2)20-10-13-22-23(17-20)25(5,6)15-14-24(22,3)4/h8-13,16-17H,7,14-15H2,1-6H3/b18-16+
UDAZCXVIYSIEFX-FBMGVBCBSA-N
CSID:4940229, http://www.chemspider.com/Chemical-Structure.4940229.html (accessed 08:56, Nov 29, 2023)
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) = 7.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.11 (Adapted Stein & Brown method) Melting Pt (deg C): 206.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.92E-010 (Modified Grain method) Subcooled liquid VP: 5.8E-008 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): 0.0008666 log Kow used: 7.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0045386 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.95E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.167E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.69 (KowWin est) Log Kaw used: -3.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1909 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8985 (months ) Biowin4 (Primary Survey Model) : 2.9687 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1835 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1997 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): 7.73E-006 Pa (5.8E-008 mm Hg) Log Koa (Koawin est ): 11.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.388 Octanol/air (Koa) model: 0.037 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.969 Octanol/air (Koa) model: 0.747 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.3721 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.430 Min Ozone Reaction: OVERALL Ozone Rate Constant = 63.529999 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.976 Min Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.009E+006 Log Koc: 6.303 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 = 3.861 (BCF = 7268) log Kow used: 7.69 (estimated) Volatilization from Water: Henry LC: 7.95E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 148.7 hours (6.196 days) Half-Life from Model Lake : 1789 hours (74.55 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00295 0.29 1000 Water 1.43 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.66e+003 hr
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