- 1 of 1 defined stereocentres
(4S)-4-(3-Hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydro-5(1H)-quinazolinone
c1cc(cc(c1)O)[C@H]2C3=C(CCCC3=O)NC(=S)N2
InChI=1S/C14H14N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,13,17H,2,5-6H2,(H2,15,16,19)/t13-/m0/s1
BJTGVSGWTIUCSM-ZDUSSCGKSA-N
CSID:662169, http://www.chemspider.com/Chemical-Structure.662169.html (accessed 07:23, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.84 (Adapted Stein & Brown method) Melting Pt (deg C): 208.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-011 (Modified Grain method) Subcooled liquid VP: 5.96E-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): 7.066e+004 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 653.19 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 : 2.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.418E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -13.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9497 Biowin2 (Non-Linear Model) : 0.9055 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5726 (weeks-months) Biowin4 (Primary Survey Model) : 3.6748 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2869 Biowin6 (MITI Non-Linear Model): 0.1501 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7516 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): 7.95E-007 Pa (5.96E-009 mm Hg) Log Koa (Koawin est ): 14.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.78 Octanol/air (Koa) model: 36.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.1407 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.634 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 778.4 Log Koc: 2.891 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 = 0.180 (BCF = 1.513) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 2.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.291E+011 hours (1.788E+010 days) Half-Life from Model Lake : 4.681E+012 hours (1.95E+011 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 5.86e-006 0.717 1000 Water 38.9 900 1000 Soil 61 1.8e+003 1000 Sediment 0.085 8.1e+003 0 Persistence Time: 1.08e+003 hr
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