- Double-bond stereo
1,1,4,4-Tetramethyl-6-{(1E)-1-[4-(methylsulfonyl)phenyl]-1-propen-2-yl}-1,2,3,4-tetrahydronaphthalene
C/C(=C\c1ccc(cc1)S(=O)(=O)C)/c2ccc3c(c2)C(CCC3(C)C)(C)C
InChI=1S/C24H30O2S/c1-17(15-18-7-10-20(11-8-18)27(6,25)26)19-9-12-21-22(16-19)24(4,5)14-13-23(21,2)3/h7-12,15-16H,13-14H2,1-6H3/b17-15+
AUCWKKVIBKHRED-BMRADRMJSA-N
CSID:4940796, http://www.chemspider.com/Chemical-Structure.4940796.html (accessed 05:56, Mar 29, 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) = 7.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.51 (Adapted Stein & Brown method) Melting Pt (deg C): 201.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-009 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 0.002778 log Kow used: 7.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015077 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.845E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.20 (KowWin est) Log Kaw used: -3.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1976 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9295 (months ) Biowin4 (Primary Survey Model) : 2.9889 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1912 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2256 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): 1.52E-005 Pa (1.14E-007 mm Hg) Log Koa (Koawin est ): 10.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.197 Octanol/air (Koa) model: 0.0159 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.877 Mackay model : 0.94 Octanol/air (Koa) model: 0.56 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 284.9805 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.023 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): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.011E+006 Log Koc: 6.005 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 = 4.534 (BCF = 3.422e+004) log Kow used: 7.20 (estimated) Volatilization from Water: Henry LC: 5.99E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 193.2 hours (8.049 days) Half-Life from Model Lake : 2271 hours (94.64 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.00301 0.292 1000 Water 1.51 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.61e+003 hr
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