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4-[(2-Methylpyrazolo[1,5-a]quinazolin-5-yl)oxy]benzonitrile
N#Cc4ccc(Oc3nc1n(nc(c1)C)c2ccccc23)cc4
InChI=1S/C18H12N4O/c1-12-10-17-20-18(23-14-8-6-13(11-19)7-9-14)15-4-2-3-5-16(15)22(17)21-12/h2-10H,1H3
LLVFCVBFXDUOBN-UHFFFAOYSA-N
CSID:7144951, http://www.chemspider.com/Chemical-Structure.7144951.html (accessed 02:04, Jul 4, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.42 (Adapted Stein & Brown method) Melting Pt (deg C): 202.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-009 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 0.1755 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.085E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -10.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0982 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3201 (weeks-months) Biowin4 (Primary Survey Model) : 3.3578 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2010 Biowin6 (MITI Non-Linear Model): 0.0392 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2165 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): 1.36E-005 Pa (1.02E-007 mm Hg) Log Koa (Koawin est ): 14.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.221 Octanol/air (Koa) model: 36.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.888 Mackay model : 0.946 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.4013 E-12 cm3/molecule-sec Half-Life = 0.615 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.376 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2020 Log Koc: 3.305 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 = 2.427 (BCF = 267.2) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.91E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.312E+008 hours (2.213E+007 days) Half-Life from Model Lake : 5.795E+009 hours (2.415E+008 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.000174 14.8 1000 Water 10.9 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.95 8.1e+003 0 Persistence Time: 1.9e+003 hr
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