Try beta.chemspider
9-(3-Chloro-4-hydroxy-5-methoxyphenyl)-10-methyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CN1C2=C(C(C3=C1CCCC3=O)c4cc(c(c(c4)Cl)O)OC)C(=O)CCC2
InChI=1S/C21H22ClNO4/c1-23-13-5-3-7-15(24)19(13)18(20-14(23)6-4-8-16(20)25)11-9-12(22)21(26)17(10-11)27-2/h9-10,18,26H,3-8H2,1-2H3
ZUCVSJIMWPGWLR-UHFFFAOYSA-N
CSID:915111, http://www.chemspider.com/Chemical-Structure.915111.html (accessed 12:59, May 4, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.19 (Adapted Stein & Brown method) Melting Pt (deg C): 222.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.64E-012 (Modified Grain method) Subcooled liquid VP: 8.73E-010 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): 4.202 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.073 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.065E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -15.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4913 Biowin2 (Non-Linear Model) : 0.0197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7591 (months ) Biowin4 (Primary Survey Model) : 2.8386 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1004 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3175 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): 1.16E-007 Pa (8.73E-010 mm Hg) Log Koa (Koawin est ): 19.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.8 Octanol/air (Koa) model: 3.26E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.6631 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9770 Log Koc: 3.990 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 = 1.949 (BCF = 88.85) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 5.08E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.27E+014 hours (9.458E+012 days) Half-Life from Model Lake : 2.476E+015 hours (1.032E+014 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 3.68e-008 0.704 1000 Water 9.31 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.689 1.3e+004 0 Persistence Time: 2.82e+003 hr
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