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N-[2-(3-Furyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]-4-nitrobenzamide
c1ccc2c(c1)C(=O)N(C(N2)c3ccoc3)NC(=O)c4ccc(cc4)[N+](=O)[O-]
InChI=1S/C19H14N4O5/c24-18(12-5-7-14(8-6-12)23(26)27)21-22-17(13-9-10-28-11-13)20-16-4-2-1-3-15(16)19(22)25/h1-11,17,20H,(H,21,24)
GZUVUPDJOMYFJQ-UHFFFAOYSA-N
CSID:2776018, http://www.chemspider.com/Chemical-Structure.2776018.html (accessed 09:32, May 3, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.27 (Adapted Stein & Brown method) Melting Pt (deg C): 271.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-014 (Modified Grain method) Subcooled liquid VP: 1.51E-011 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): 76.69 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 733.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.902E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -13.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0286 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0585 (months ) Biowin4 (Primary Survey Model) : 3.0851 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.0511 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6724 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): 2.01E-009 Pa (1.51E-011 mm Hg) Log Koa (Koawin est ): 15.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E+003 Octanol/air (Koa) model: 417 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.5990 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.559 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5843 Log Koc: 3.767 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 = 0.513 (BCF = 3.255) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 5.35E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.129E+012 hours (8.869E+010 days) Half-Life from Model Lake : 2.322E+013 hours (9.676E+011 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.000526 1.12 1000 Water 33.1 1.44e+003 1000 Soil 66.8 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.53e+003 hr
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