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3-Butyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CCCCn1c(=O)c2c(nc1SCC(=O)c3ccccc3)-c4ccccc4CC25CCCCC5
InChI=1S/C29H32N2O2S/c1-2-3-18-31-27(33)25-26(30-28(31)34-20-24(32)21-12-6-4-7-13-21)23-15-9-8-14-22(23)19-29(25)16-10-5-11-17-29/h4,6-9,12-15H,2-3,5,10-11,16-20H2,1H3
MWGDJFAFHIESKI-UHFFFAOYSA-N
CSID:1487687, http://www.chemspider.com/Chemical-Structure.1487687.html (accessed 03:10, Jul 8, 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) = 7.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.25 (Adapted Stein & Brown method) Melting Pt (deg C): 271.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-014 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 0.0003769 log Kow used: 7.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016261 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.214E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.56 (KowWin est) Log Kaw used: -13.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8468 Biowin2 (Non-Linear Model) : 0.7373 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1114 (months ) Biowin4 (Primary Survey Model) : 3.4010 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0670 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1138 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): 2.15E-009 Pa (1.61E-011 mm Hg) Log Koa (Koawin est ): 21.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+003 Octanol/air (Koa) model: 8.13E+008 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 = 67.2499 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.909 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 : 8.705E+006 Log Koc: 6.940 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 = 3.207 (BCF = 1612) log Kow used: 7.56 (estimated) Volatilization from Water: Henry LC: 2.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.75E+012 hours (1.979E+011 days) Half-Life from Model Lake : 5.181E+013 hours (2.159E+012 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 6.16e-005 2.96 1000 Water 1.19 1.44e+003 1000 Soil 42.3 2.88e+003 1000 Sediment 56.5 1.3e+004 0 Persistence Time: 6.21e+003 hr
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