Try beta.chemspider
7-(Benzoylamino)-4-methyl-9-oxo-4,9-dihydropyrazolo[5,1-b]quinazoline-2-carboxylic acid
CN1C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N4C1=CC(=N4)C(=O)O
InChI=1S/C19H14N4O4/c1-22-15-8-7-12(20-17(24)11-5-3-2-4-6-11)9-13(15)18(25)23-16(22)10-14(21-23)19(26)27/h2-10H,1H3,(H,20,24)(H,26,27)
IAZAGXDMMVWYKF-UHFFFAOYSA-N
CSID:8060979, http://www.chemspider.com/Chemical-Structure.8060979.html (accessed 16:15, May 19, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.98 (Adapted Stein & Brown method) Melting Pt (deg C): 266.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.74E-014 (Modified Grain method) Subcooled liquid VP: 2.99E-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): 0.1739 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.617 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.848E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -17.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8849 Biowin2 (Non-Linear Model) : 0.9278 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1993 (months ) Biowin4 (Primary Survey Model) : 3.2550 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1273 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2613 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): 3.99E-009 Pa (2.99E-011 mm Hg) Log Koa (Koawin est ): 21.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 753 Octanol/air (Koa) model: 1.92E+009 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 = 201.7848 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 31.12 Log Koc: 1.493 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: 3.94 (estimated) Volatilization from Water: Henry LC: 2.72E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.097E+016 hours (1.707E+015 days) Half-Life from Model Lake : 4.47E+017 hours (1.862E+016 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 6.98e-009 1.27 1000 Water 8.57 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.22 1.3e+004 0 Persistence Time: 2.91e+003 hr
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