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12-[4-(Dimethylamino)phenyl]-9-(2-furyl)-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-one
CN(C)c1ccc(cc1)C2c3c4ccccc4ccc3NC5=C2C(=O)CC(C5)c6ccco6
InChI=1S/C29H26N2O2/c1-31(2)21-12-9-19(10-13-21)27-28-22-7-4-3-6-18(22)11-14-23(28)30-24-16-20(17-25(32)29(24)27)26-8-5-15-33-26/h3-15,20,27,30H,16-17H2,1-2H3
CKRGZYBCQPGMIS-UHFFFAOYSA-N
CSID:3579799, http://www.chemspider.com/Chemical-Structure.3579799.html (accessed 04:05, May 27, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.91 (Adapted Stein & Brown method) Melting Pt (deg C): 254.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-013 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 0.02673 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00076191 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.091E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -12.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.841 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2178 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6770 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6651 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5778 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7110 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): 1.8E-008 Pa (1.35E-010 mm Hg) Log Koa (Koawin est ): 17.841 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 167 Octanol/air (Koa) model: 1.7E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 477.7122 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.121 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.055E+006 Log Koc: 6.608 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 = 3.667 (BCF = 4647) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 1.65E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.397E+010 hours (3.082E+009 days) Half-Life from Model Lake : 8.069E+011 hours (3.362E+010 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 0.000184 0.197 1000 Water 1.76 4.32e+003 1000 Soil 65 8.64e+003 1000 Sediment 33.3 3.89e+004 0 Persistence Time: 1.09e+004 hr
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