1-Isobutyl-2-phenyl-5,6,7,8-tetrahydro-4(1H)-quinazolinethione
CC(C)Cn1c2c(c(=S)nc1c3ccccc3)CCCC2
InChI=1S/C18H22N2S/c1-13(2)12-20-16-11-7-6-10-15(16)18(21)19-17(20)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3
KRVARPRVKMWGGV-UHFFFAOYSA-N
CSID:622081, http://www.chemspider.com/Chemical-Structure.622081.html (accessed 01:52, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.55 (Adapted Stein & Brown method) Melting Pt (deg C): 179.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-008 (Modified Grain method) Subcooled liquid VP: 8.92E-007 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): 0.1986 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1247 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]: 4.350E-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) : 0.7336 Biowin2 (Non-Linear Model) : 0.6387 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5616 (weeks-months) Biowin4 (Primary Survey Model) : 3.4220 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0562 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2019 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): 0.000119 Pa (8.92E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0252 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.477 Mackay model : 0.669 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.8243 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.829 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): 0.573 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.592E+004 Log Koc: 4.555 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 = 3.628 (BCF = 4246) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 4.35E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.325E+004 hours (968.9 days) Half-Life from Model Lake : 2.538E+005 hours (1.058E+004 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 0.0245 1.15 1000 Water 6.2 900 1000 Soil 44.2 1.8e+003 1000 Sediment 49.5 8.1e+003 0 Persistence Time: 2.07e+003 hr
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