9-(4-Ethoxyphenyl)-6,7-dimethoxy-3,3-dimethyl-3,4,9,10-tetrahydro-1(2H)-acridinone
CCOc1ccc(cc1)C2c3cc(c(cc3NC4=C2C(=O)CC(C4)(C)C)OC)OC
InChI=1S/C25H29NO4/c1-6-30-16-9-7-15(8-10-16)23-17-11-21(28-4)22(29-5)12-18(17)26-19-13-25(2,3)14-20(27)24(19)23/h7-12,23,26H,6,13-14H2,1-5H3
FIGUWSISUAOHEM-UHFFFAOYSA-N
CSID:12548533, http://www.chemspider.com/Chemical-Structure.12548533.html (accessed 06:19, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.17 (Adapted Stein & Brown method) Melting Pt (deg C): 222.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.59E-011 (Modified Grain method) Subcooled liquid VP: 8.44E-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): 0.1701 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0097727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.077E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5931 Biowin2 (Non-Linear Model) : 0.6132 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6799 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1386 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2436 Biowin6 (MITI Non-Linear Model): 0.0362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8997 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): 1.13E-006 Pa (8.44E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.0078 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.589 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.687E+004 Log Koc: 4.825 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 = 3.095 (BCF = 1244) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 2.08E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.69E+006 hours (2.371E+005 days) Half-Life from Model Lake : 6.207E+007 hours (2.586E+006 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.00785 1.18 1000 Water 4.29 4.32e+003 1000 Soil 77.9 8.64e+003 1000 Sediment 17.8 3.89e+004 0 Persistence Time: 6.03e+003 hr
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