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4-[(2,5-Dimethoxyphenyl)imino]-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one
CC(C)(C)C1=CC(=Nc2cc(ccc2OC)OC)C=C(C1=O)C(C)(C)C
InChI=1S/C22H29NO3/c1-21(2,3)16-11-14(12-17(20(16)24)22(4,5)6)23-18-13-15(25-7)9-10-19(18)26-8/h9-13H,1-8H3
FDRZNNDZOJMIDU-UHFFFAOYSA-N
CSID:2145772, http://www.chemspider.com/Chemical-Structure.2145772.html (accessed 01:40, May 3, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.15 (Adapted Stein & Brown method) Melting Pt (deg C): 166.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.24E-008 (Modified Grain method) Subcooled liquid VP: 1.52E-006 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): 0.02423 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.05234 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.75E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.012E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -6.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.736 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4811 Biowin2 (Non-Linear Model) : 0.1912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8506 (months ) Biowin4 (Primary Survey Model) : 3.1600 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3383 Biowin6 (MITI Non-Linear Model): 0.0528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9382 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): 0.000203 Pa (1.52E-006 mm Hg) Log Koa (Koawin est ): 12.736 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0148 Octanol/air (Koa) model: 1.34 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.348 Mackay model : 0.542 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.8980 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.530 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.838E+004 Log Koc: 4.453 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 = 4.146 (BCF = 1.4e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 8.75E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.262E+005 hours (5257 days) Half-Life from Model Lake : 1.376E+006 hours (5.735E+004 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.0164 2.95 1000 Water 2.07 1.44e+003 1000 Soil 40.2 2.88e+003 1000 Sediment 57.7 1.3e+004 0 Persistence Time: 4.76e+003 hr
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