5-{[2-(Diethylamino)ethyl]amino}-8-hydroxy-6H-imidazo[4,5,1-de]acridin-6-one
CCN(CC)CCNc1ccc2c3c1c(=O)c4cc(ccc4n3cn2)O
InChI=1S/C20H22N4O2/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3
CUNDRHORZHFPLY-UHFFFAOYSA-N
CSID:116714, http://www.chemspider.com/Chemical-Structure.116714.html (accessed 23:52, Sep 22, 2023)
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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.41 (Adapted Stein & Brown method) Melting Pt (deg C): 245.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-013 (Modified Grain method) Subcooled liquid VP: 3.96E-011 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): 12.28 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 729.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.045E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -20.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2643 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0689 (months ) Biowin4 (Primary Survey Model) : 2.9633 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1431 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4555 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): 5.28E-009 Pa (3.96E-011 mm Hg) Log Koa (Koawin est ): 23.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 568 Octanol/air (Koa) model: 1.55E+011 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 = 248.8493 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.516 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.284E+004 Log Koc: 4.632 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 = 1.326 (BCF = 21.17) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 2.04E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.373E+018 hours (2.239E+017 days) Half-Life from Model Lake : 5.861E+019 hours (2.442E+018 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 3.57e-011 1.03 1000 Water 8.85 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.33 1.3e+004 0 Persistence Time: 2.87e+003 hr
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