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2-[(2-Hydroxyethyl)amino]-5,5-dimethyl-3-phenyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CC1(Cc2ccccc2-c3c1c(=O)n(c(n3)NCCO)c4ccccc4)C
InChI=1S/C22H23N3O2/c1-22(2)14-15-8-6-7-11-17(15)19-18(22)20(27)25(16-9-4-3-5-10-16)21(24-19)23-12-13-26/h3-11,26H,12-14H2,1-2H3,(H,23,24)
PSCQLGGNSLGFNJ-UHFFFAOYSA-N
CSID:1459202, http://www.chemspider.com/Chemical-Structure.1459202.html (accessed 07:47, Apr 25, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.78 (Adapted Stein & Brown method) Melting Pt (deg C): 233.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-014 (Modified Grain method) Subcooled liquid VP: 7.29E-012 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): 1.353 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 395.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.434E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -16.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9432 Biowin2 (Non-Linear Model) : 0.9120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2412 (months ) Biowin4 (Primary Survey Model) : 3.4441 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1101 Biowin6 (MITI Non-Linear Model): 0.0226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8029 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): 9.72E-010 Pa (7.29E-012 mm Hg) Log Koa (Koawin est ): 20.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E+003 Octanol/air (Koa) model: 4.84E+007 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 = 119.3999 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.075 Hrs 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 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 : 1.173E+004 Log Koc: 4.069 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 = 1.888 (BCF = 77.28) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 2.01E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.538E+014 hours (2.307E+013 days) Half-Life from Model Lake : 6.041E+015 hours (2.517E+014 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 1.74e-006 1.85 1000 Water 8.2 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 4.09 1.3e+004 0 Persistence Time: 2.98e+003 hr
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