2-[(3-Ethyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)sulfanyl]acetamide
CCn1c(=O)c2c(nc1SCC(=O)N)-c3ccccc3CC24CCCCC4
InChI=1S/C21H25N3O2S/c1-2-24-19(26)17-18(23-20(24)27-13-16(22)25)15-9-5-4-8-14(15)12-21(17)10-6-3-7-11-21/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H2,22,25)
ILEKGOYFGJIGBU-UHFFFAOYSA-N
CSID:878662, http://www.chemspider.com/Chemical-Structure.878662.html (accessed 15:19, Mar 29, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.07 (Adapted Stein & Brown method) Melting Pt (deg C): 257.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-013 (Modified Grain method) Subcooled liquid VP: 9.92E-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): 2.482 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.916E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -13.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8560 Biowin2 (Non-Linear Model) : 0.8581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9563 (months ) Biowin4 (Primary Survey Model) : 3.4833 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0671 Biowin6 (MITI Non-Linear Model): 0.0187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7651 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): 1.32E-008 Pa (9.92E-011 mm Hg) Log Koa (Koawin est ): 17.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 227 Octanol/air (Koa) model: 1.2E+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 = 64.0298 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.005 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 : 2.998E+005 Log Koc: 5.477 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 = 2.179 (BCF = 151) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 2.75E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.169E+012 hours (1.737E+011 days) Half-Life from Model Lake : 4.548E+013 hours (1.895E+012 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 2.05e-005 3.07 1000 Water 8.83 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.39 1.3e+004 0 Persistence Time: 2.87e+003 hr
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