Try beta.chemspider
2,2'-[(2-Methoxyphenyl)methylene]bis(5,5-dimethyl-1,3-cyclohexanedione)
CC1(CC(=O)C(C(=O)C1)C(c2ccccc2OC)C3C(=O)CC(CC3=O)(C)C)C
InChI=1S/C24H30O5/c1-23(2)10-15(25)21(16(26)11-23)20(14-8-6-7-9-19(14)29-5)22-17(27)12-24(3,4)13-18(22)28/h6-9,20-22H,10-13H2,1-5H3
ZOJOUMOYHAANDO-UHFFFAOYSA-N
CSID:911258, http://www.chemspider.com/Chemical-Structure.911258.html (accessed 07:27, Apr 23, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.70 (Adapted Stein & Brown method) Melting Pt (deg C): 223.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.5E-011 (Modified Grain method) Subcooled liquid VP: 7.28E-009 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): 0.6372 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 151.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.526E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -14.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4039 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6714 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8856 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4570 Biowin6 (MITI Non-Linear Model): 0.1195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4840 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): 9.71E-007 Pa (7.28E-009 mm Hg) Log Koa (Koawin est ): 18.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09 Octanol/air (Koa) model: 9.29E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.0144 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.037 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.357E+004 Log Koc: 4.639 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 = 2.628 (BCF = 424.6) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 1.35E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.658E+012 hours (3.607E+011 days) Half-Life from Model Lake : 9.445E+013 hours (3.935E+012 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 3.96e-008 4.07 1000 Water 3.75 4.32e+003 1000 Soil 92.6 8.64e+003 1000 Sediment 3.67 3.89e+004 0 Persistence Time: 8.39e+003 hr
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