Try beta.chemspider
2-(6-Chloro-4-oxo-3(4H)-quinazolinyl)-N-phenylacetamide
c1ccc(cc1)NC(=O)Cn2cnc3ccc(cc3c2=O)Cl
InChI=1S/C16H12ClN3O2/c17-11-6-7-14-13(8-11)16(22)20(10-18-14)9-15(21)19-12-4-2-1-3-5-12/h1-8,10H,9H2,(H,19,21)
APBLKSCCPNBOGP-UHFFFAOYSA-N
CSID:3542880, http://www.chemspider.com/Chemical-Structure.3542880.html (accessed 15:22, May 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.78 (Adapted Stein & Brown method) Melting Pt (deg C): 224.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-011 (Modified Grain method) Subcooled liquid VP: 6.45E-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): 534.2 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 275.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.663E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -10.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0352 Biowin2 (Non-Linear Model) : 0.9798 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2462 (months ) Biowin4 (Primary Survey Model) : 3.7102 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1546 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7284 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): 8.6E-007 Pa (6.45E-009 mm Hg) Log Koa (Koawin est ): 11.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49 Octanol/air (Koa) model: 0.0959 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.885 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.7601 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.532 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2578 Log Koc: 3.411 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 = 0.455 (BCF = 2.85) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 1.98E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.238E+008 hours (2.182E+007 days) Half-Life from Model Lake : 5.714E+009 hours (2.381E+008 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.0036 2.97 1000 Water 34.8 1.44e+003 1000 Soil 65.1 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.47e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight