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4-Oxo-1,4-dihydro-2-quinazolinecarboxamide
NC(=O)C=2Nc1ccccc1C(=O)N=2
InChI=1S/C9H7N3O2/c10-7(13)8-11-6-4-2-1-3-5(6)9(14)12-8/h1-4H,(H2,10,13)(H,11,12,14)
NEAVOMKVDBRKGY-UHFFFAOYSA-N
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
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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) = -0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.28 (Adapted Stein & Brown method) Melting Pt (deg C): 211.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-010 (Modified Grain method) Subcooled liquid VP: 3.03E-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): 1.079e+004 log Kow used: -0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.243E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.76 (KowWin est) Log Kaw used: -10.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6339 Biowin2 (Non-Linear Model) : 0.7515 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5920 (weeks-months) Biowin4 (Primary Survey Model) : 3.6719 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1512 Biowin6 (MITI Non-Linear Model): 0.0576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3913 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): 4.04E-006 Pa (3.03E-008 mm Hg) Log Koa (Koawin est ): 9.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.743 Octanol/air (Koa) model: 0.000596 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 0.0455 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.8866 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.139 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 290.9 Log Koc: 2.464 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 = 0.500 (BCF = 3.162) log Kow used: -0.76 (estimated) Volatilization from Water: Henry LC: 1.75E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.602E+008 hours (1.917E+007 days) Half-Life from Model Lake : 5.02E+009 hours (2.092E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00102 6.28 1000 Water 46.4 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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