4-(3-Hydroxyphenyl)-7,7-dimethyl-2-thioxo-2,3,4,6,7,8-hexahydro-5(1H)-quinazolinone
CC1(CC2=C(C(NC(=S)N2)C3=CC(=CC=C3)O)C(=O)C1)C
InChI=1S/C16H18N2O2S/c1-16(2)7-11-13(12(20)8-16)14(18-15(21)17-11)9-4-3-5-10(19)6-9/h3-6,14,19H,7-8H2,1-2H3,(H2,17,18,21)
RUOOPLOUUAYNPY-UHFFFAOYSA-N
CSID:9783912, http://www.chemspider.com/Chemical-Structure.9783912.html (accessed 11:39, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.56 (Adapted Stein & Brown method) Melting Pt (deg C): 215.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-011 (Modified Grain method) Subcooled liquid VP: 2.51E-009 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): 1.72e+004 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92.953 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.459E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -12.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7524 Biowin2 (Non-Linear Model) : 0.5345 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2985 (weeks-months) Biowin4 (Primary Survey Model) : 3.4809 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2521 Biowin6 (MITI Non-Linear Model): 0.0877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1250 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): 3.35E-007 Pa (2.51E-009 mm Hg) Log Koa (Koawin est ): 14.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96 Octanol/air (Koa) model: 70.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.4998 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.652 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1230 Log Koc: 3.090 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 = 0.587 (BCF = 3.866) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 3.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.552E+011 hours (1.063E+010 days) Half-Life from Model Lake : 2.784E+012 hours (1.16E+011 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 2.17e-005 0.632 1000 Water 29.5 900 1000 Soil 70.4 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.26e+003 hr
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