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2-[(5-Butyl-5-cyclohexyl-4-oxo-1,4,5,6-tetrahydrobenzo[h]quinazolin-2-yl)sulfanyl]acetamide
CCCCC1(Cc2ccccc2-c3c1c(=O)nc([nH]3)SCC(=O)N)C4CCCCC4
InChI=1S/C24H31N3O2S/c1-2-3-13-24(17-10-5-4-6-11-17)14-16-9-7-8-12-18(16)21-20(24)22(29)27-23(26-21)30-15-19(25)28/h7-9,12,17H,2-6,10-11,13-15H2,1H3,(H2,25,28)(H,26,27,29)
MAZBSPJVUDEZSL-UHFFFAOYSA-N
CSID:2153243, http://www.chemspider.com/Chemical-Structure.2153243.html (accessed 08:14, Apr 23, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.21 (Adapted Stein & Brown method) Melting Pt (deg C): 309.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.93E-017 (Modified Grain method) Subcooled liquid VP: 1.07E-013 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): 0.1108 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2686 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.502E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -13.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7343 Biowin2 (Non-Linear Model) : 0.5876 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2158 (months ) Biowin4 (Primary Survey Model) : 3.4862 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0734 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4235 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): 1.43E-011 Pa (1.07E-013 mm Hg) Log Koa (Koawin est ): 18.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+005 Octanol/air (Koa) model: 1.58E+006 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 = 115.7854 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.109 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 : 1.991E+007 Log Koc: 7.299 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 = 3.161 (BCF = 1449) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 3.89E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.105E+012 hours (1.294E+011 days) Half-Life from Model Lake : 3.387E+013 hours (1.411E+012 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 0.0164 1.9 1000 Water 7.25 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 22.6 1.3e+004 0 Persistence Time: 2.82e+003 hr
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