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4-(4-Methoxyphenoxy)-2-(methylsulfanyl)quinazoline
COc1ccc(cc1)Oc2c3ccccc3nc(n2)SC
InChI=1S/C16H14N2O2S/c1-19-11-7-9-12(10-8-11)20-15-13-5-3-4-6-14(13)17-16(18-15)21-2/h3-10H,1-2H3
KJXSVDPEQQZMBQ-UHFFFAOYSA-N
CSID:1221239, http://www.chemspider.com/Chemical-Structure.1221239.html (accessed 23:22, Jul 8, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.99 (Adapted Stein & Brown method) Melting Pt (deg C): 179.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-008 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 2.212 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.874 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.644E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -6.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.208 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8693 Biowin2 (Non-Linear Model) : 0.9633 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4236 (weeks-months) Biowin4 (Primary Survey Model) : 3.5715 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2815 Biowin6 (MITI Non-Linear Model): 0.0800 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2695 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): 0.000173 Pa (1.3E-006 mm Hg) Log Koa (Koawin est ): 11.208 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0173 Octanol/air (Koa) model: 0.0396 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.385 Mackay model : 0.581 Octanol/air (Koa) model: 0.76 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.7164 E-12 cm3/molecule-sec Half-Life = 0.360 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.319 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7030 Log Koc: 3.847 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 = 2.685 (BCF = 483.8) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 3.81E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.654E+005 hours (1.106E+004 days) Half-Life from Model Lake : 2.896E+006 hours (1.207E+005 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 0.0406 8.64 1000 Water 10.9 900 1000 Soil 82.5 1.8e+003 1000 Sediment 6.53 8.1e+003 0 Persistence Time: 1.8e+003 hr
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