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5-Cyclohexyl-2-(heptylsulfanyl)-5-methyl-5,6-dihydrobenzo[h]quinazolin-4(1H)-one
CCCCCCCSc1[nH]c-2c(c(=O)n1)C(Cc3c2cccc3)(C)C4CCCCC4
InChI=1S/C26H36N2OS/c1-3-4-5-6-12-17-30-25-27-23-21-16-11-10-13-19(21)18-26(2,22(23)24(29)28-25)20-14-8-7-9-15-20/h10-11,13,16,20H,3-9,12,14-15,17-18H2,1-2H3,(H,27,28,29)
SRNCQJCOUAFOFT-UHFFFAOYSA-N
CSID:2986198, http://www.chemspider.com/Chemical-Structure.2986198.html (accessed 06:33, Jun 18, 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) = 8.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.56 (Adapted Stein & Brown method) Melting Pt (deg C): 273.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-014 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 0.0001227 log Kow used: 8.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00096394 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.700E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.48 (KowWin est) Log Kaw used: -9.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5246 Biowin2 (Non-Linear Model) : 0.0892 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2721 (weeks-months) Biowin4 (Primary Survey Model) : 3.2822 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0980 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8832 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): 1.56E-009 Pa (1.17E-011 mm Hg) Log Koa (Koawin est ): 18.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+003 Octanol/air (Koa) model: 4.8E+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 = 120.2756 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.067 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 : 1.428E+008 Log Koc: 8.155 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 = 2.780 (BCF = 601.9) log Kow used: 8.48 (estimated) Volatilization from Water: Henry LC: 3.78E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.192E+008 hours (1.33E+007 days) Half-Life from Model Lake : 3.482E+009 hours (1.451E+008 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0249 1.84 1000 Water 1.88 900 1000 Soil 29.3 1.8e+003 1000 Sediment 68.8 8.1e+003 0 Persistence Time: 3.17e+003 hr
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