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5-Hydroxy-10-methoxy-2,2,11-trimethyl-2,11-dihydro-6H-pyrano[3,2-b]acridin-6-one
O=C2c1cccc(OC)c1N(c4c2c(O)c3\C=C/C(Oc3c4)(C)C)C
InChI=1S/C20H19NO4/c1-20(2)9-8-11-15(25-20)10-13-16(18(11)22)19(23)12-6-5-7-14(24-4)17(12)21(13)3/h5-10,22H,1-4H3
AUWXWUDANKEVNS-UHFFFAOYSA-N
CSID:9834814, http://www.chemspider.com/Chemical-Structure.9834814.html (accessed 02:17, May 2, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.09 (Adapted Stein & Brown method) Melting Pt (deg C): 200.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-010 (Modified Grain method) Subcooled liquid VP: 1.82E-008 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): 0.2562 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.06366 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.436E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -9.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5842 Biowin2 (Non-Linear Model) : 0.3152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9043 (months ) Biowin4 (Primary Survey Model) : 3.0913 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3105 Biowin6 (MITI Non-Linear Model): 0.0443 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3752 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): 2.43E-006 Pa (1.82E-008 mm Hg) Log Koa (Koawin est ): 13.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24 Octanol/air (Koa) model: 6.58 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.5864 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.667 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3037 Log Koc: 3.482 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 = 1.480 (BCF = 30.2) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 7.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.415E+008 hours (5.896E+006 days) Half-Life from Model Lake : 1.544E+009 hours (6.432E+007 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.00214 0.919 1000 Water 9 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.22 1.3e+004 0 Persistence Time: 2.74e+003 hr
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