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2-[(6,8-Dichloro-4-quinazolinyl)oxy]-N-(3-pentanyl)acetamide
CCC(CC)NC(=O)COc1c2cc(cc(c2ncn1)Cl)Cl
InChI=1S/C15H17Cl2N3O2/c1-3-10(4-2)20-13(21)7-22-15-11-5-9(16)6-12(17)14(11)18-8-19-15/h5-6,8,10H,3-4,7H2,1-2H3,(H,20,21)
YQTDGCGEJQRUJD-UHFFFAOYSA-N
CSID:1559985, http://www.chemspider.com/Chemical-Structure.1559985.html (accessed 09:36, May 9, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.18 (Adapted Stein & Brown method) Melting Pt (deg C): 207.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.42E-010 (Modified Grain method) Subcooled liquid VP: 5.46E-008 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): 3.997 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 216.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.233E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -10.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5618 Biowin2 (Non-Linear Model) : 0.2804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9174 (months ) Biowin4 (Primary Survey Model) : 3.3059 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1513 Biowin6 (MITI Non-Linear Model): 0.0181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8916 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): 7.28E-006 Pa (5.46E-008 mm Hg) Log Koa (Koawin est ): 14.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.412 Octanol/air (Koa) model: 59.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.937 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7076 E-12 cm3/molecule-sec Half-Life = 0.416 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.993 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4864 Log Koc: 3.687 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 = 2.219 (BCF = 165.5) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 6.19E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.75E+009 hours (7.291E+007 days) Half-Life from Model Lake : 1.909E+010 hours (7.954E+008 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 6.78e-005 9.99 1000 Water 8.76 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.56 1.3e+004 0 Persistence Time: 2.88e+003 hr
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