- Double-bond stereo
(3E,5E)-8-(4-Methoxy-2,3,6-trimethylphenyl)-6-methyl-3,5-octadien-2-one
Cc1cc(c(c(c1CC/C(=C/C=C/C(=O)C)/C)C)C)OC
InChI=1S/C19H26O2/c1-13(8-7-9-15(3)20)10-11-18-14(2)12-19(21-6)17(5)16(18)4/h7-9,12H,10-11H2,1-6H3/b9-7+,13-8+
ADLAXAQVHBFING-AVPQAVFTSA-N
CSID:4680691, http://www.chemspider.com/Chemical-Structure.4680691.html (accessed 08:58, Apr 19, 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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.03 (Adapted Stein & Brown method) Melting Pt (deg C): 122.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-006 (Modified Grain method) Subcooled liquid VP: 3.16E-005 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): 0.0989 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033024 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.91E-007 atm-m3/mole Group Method: 3.08E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.296E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -4.549 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9686 Biowin2 (Non-Linear Model) : 0.9546 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1862 (months ) Biowin4 (Primary Survey Model) : 3.2153 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3191 Biowin6 (MITI Non-Linear Model): 0.1095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1436 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): 0.00421 Pa (3.16E-005 mm Hg) Log Koa (Koawin est ): 10.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000712 Octanol/air (Koa) model: 0.00998 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0251 Mackay model : 0.0539 Octanol/air (Koa) model: 0.444 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 374.7733 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.549 Min Ozone Reaction: OVERALL Ozone Rate Constant = 92.400749 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.860 Min Fraction sorbed to airborne particulates (phi): 0.0395 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9475 Log Koc: 3.977 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 = 3.964 (BCF = 9202) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 3.08E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3219 hours (134.1 days) Half-Life from Model Lake : 3.526E+004 hours (1469 days) Removal In Wastewater Treatment: Total removal: 92.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.62 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 0.00259 0.207 1000 Water 2.85 1.44e+003 1000 Soil 36.2 2.88e+003 1000 Sediment 60.9 1.3e+004 0 Persistence Time: 3.83e+003 hr
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