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- Double-bond stereo
2-[(E)-2-Phenylvinyl]-4(1H)-quinazolinethione
S=C2/N=C(\Nc1c2cccc1)/C=C/c3ccccc3
InChI=1S/C16H12N2S/c19-16-13-8-4-5-9-14(13)17-15(18-16)11-10-12-6-2-1-3-7-12/h1-11H,(H,17,18,19)/b11-10+
UAYHBRJJPVIGTQ-ZHACJKMWSA-N
CSID:5556298, http://www.chemspider.com/Chemical-Structure.5556298.html (accessed 09:00, Apr 26, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.16 (Adapted Stein & Brown method) Melting Pt (deg C): 220.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.69E-011 (Modified Grain method) Subcooled liquid VP: 9.5E-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): 0.2804 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.539E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -6.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5160 Biowin2 (Non-Linear Model) : 0.2988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5021 (weeks-months) Biowin4 (Primary Survey Model) : 3.3629 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1456 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2295 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): 1.27E-006 Pa (9.5E-009 mm Hg) Log Koa (Koawin est ): 12.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37 Octanol/air (Koa) model: 0.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.4084 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 117.0084 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.173 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.097 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3812 Log Koc: 3.581 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 = 3.669 (BCF = 4671) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 3.8E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.505E+005 hours (1.044E+004 days) Half-Life from Model Lake : 2.733E+006 hours (1.139E+005 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 0.0422 2.15 1000 Water 5.8 900 1000 Soil 43.5 1.8e+003 1000 Sediment 50.6 8.1e+003 0 Persistence Time: 2.16e+003 hr
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