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- Double-bond stereo
2-[(Z)-(4-Hydroxy-5-isopropyl-2-methylphenyl)(5-isopropyl-2-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]benzenesulfonic acid
Cc1cc(c(cc1/C(=C/2\C=C(C(=O)C=C2C)C(C)C)/c3ccccc3S(=O)(=O)O)C(C)C)O
InChI=1S/C27H30O5S/c1-15(2)20-13-22(17(5)11-24(20)28)27(19-9-7-8-10-26(19)33(30,31)32)23-14-21(16(3)4)25(29)12-18(23)6/h7-16,28H,1-6H3,(H,30,31,32)/b27-23+
KCQJYHASKWHRMM-SLEBQGDGSA-N
CSID:4716707, http://www.chemspider.com/Chemical-Structure.4716707.html (accessed 21:45, May 4, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.43 (Adapted Stein & Brown method) Melting Pt (deg C): 278.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-017 (Modified Grain method) Subcooled liquid VP: 7.68E-015 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): 0.8494 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.297 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.88E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.890E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -15.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5336 Biowin2 (Non-Linear Model) : 0.0458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1945 (months ) Biowin4 (Primary Survey Model) : 3.0766 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4271 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5884 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): 1.02E-012 Pa (7.68E-015 mm Hg) Log Koa (Koawin est ): 19.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93E+006 Octanol/air (Koa) model: 1.71E+007 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 = 201.8480 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 759.297485 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.173 Min Reaction With Nitrate Radicals May Be Important! 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 : 3.337E+005 Log Koc: 5.523 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 = 0.500 (BCF = 3.162) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 7.88E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.605E+014 hours (6.687E+012 days) Half-Life from Model Lake : 1.751E+015 hours (7.295E+013 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.000863 0.0352 1000 Water 12 1.44e+003 1000 Soil 79.6 2.88e+003 1000 Sediment 8.35 1.3e+004 0 Persistence Time: 1.83e+003 hr
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