N-Cyclopropyl-4-methyl-3-[6-(4-methyl-1-piperazinyl)-4-oxo-3(4H)-quinazolinyl]benzamide
CC1=C(C=C(C=C1)C(=O)NC2CC2)N3C=NC4=C(C3=O)C=C(C=C4)N5CCN(CC5)C
InChI=1S/C24H27N5O2/c1-16-3-4-17(23(30)26-18-5-6-18)13-22(16)29-15-25-21-8-7-19(14-20(21)24(29)31)28-11-9-27(2)10-12-28/h3-4,7-8,13-15,18H,5-6,9-12H2,1-2H3,(H,26,30)
ZMAZXHICVRYLQN-UHFFFAOYSA-N
CSID:9548349, http://www.chemspider.com/Chemical-Structure.9548349.html (accessed 05:49, Mar 29, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.24 (Adapted Stein & Brown method) Melting Pt (deg C): 279.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.97E-015 (Modified Grain method) Subcooled liquid VP: 5.74E-012 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): 7.338 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.298 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.715E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -15.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6132 Biowin2 (Non-Linear Model) : 0.1968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5836 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0117 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2119 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.1145 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): 7.65E-010 Pa (5.74E-012 mm Hg) Log Koa (Koawin est ): 18.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.92E+003 Octanol/air (Koa) model: 4.93E+005 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 = 198.0679 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.648 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 : 7083 Log Koc: 3.850 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 = 1.565 (BCF = 36.69) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 1.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.129E+014 hours (4.703E+012 days) Half-Life from Model Lake : 1.231E+015 hours (5.13E+013 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 7.07e-006 1.3 1000 Water 7.26 4.32e+003 1000 Soil 92.6 8.64e+003 1000 Sediment 0.176 3.89e+004 0 Persistence Time: 6.3e+003 hr
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