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1-Isopropyl-2-phenyl-5,6,7,8-tetrahydro-4(1H)-quinazolinethione
CC(C)n1c2c(c(=S)nc1c3ccccc3)CCCC2
InChI=1S/C17H20N2S/c1-12(2)19-15-11-7-6-10-14(15)17(20)18-16(19)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
DJPVGDDXCJKAOT-UHFFFAOYSA-N
CSID:605108, http://www.chemspider.com/Chemical-Structure.605108.html (accessed 09:31, Apr 25, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.94 (Adapted Stein & Brown method) Melting Pt (deg C): 171.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-008 (Modified Grain method) Subcooled liquid VP: 1.72E-006 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): 0.6291 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40924 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.093E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7402 Biowin2 (Non-Linear Model) : 0.6833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5926 (weeks-months) Biowin4 (Primary Survey Model) : 3.4423 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0639 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2279 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): 0.000229 Pa (1.72E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0131 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.321 Mackay model : 0.511 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.7961 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.803 Hrs 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 Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.988E+004 Log Koc: 4.298 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 = 3.250 (BCF = 1777) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 3.09E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.192E+004 hours (1330 days) Half-Life from Model Lake : 3.484E+005 hours (1.452E+004 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 0.0305 1.12 1000 Water 10.2 900 1000 Soil 59 1.8e+003 1000 Sediment 30.8 8.1e+003 0 Persistence Time: 1.58e+003 hr
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