Try beta.chemspider
4-anilino-7,7-dimethyl-2-[4-(2-pyridyl)piperazin-1-yl]-6,8-dihydroquinazolin-5-one
CC1(Cc2c(c(nc(n2)N3CCN(CC3)c4ccccn4)Nc5ccccc5)C(=O)C1)C
InChI=1S/C25H28N6O/c1-25(2)16-19-22(20(32)17-25)23(27-18-8-4-3-5-9-18)29-24(28-19)31-14-12-30(13-15-31)21-10-6-7-11-26-21/h3-11H,12-17H2,1-2H3,(H,27,28,29)
QIKPCCNNTWDJKY-UHFFFAOYSA-N
CSID:12216827, http://www.chemspider.com/Chemical-Structure.12216827.html (accessed 01:34, Apr 25, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.14 (Adapted Stein & Brown method) Melting Pt (deg C): 247.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-012 (Modified Grain method) Subcooled liquid VP: 3.47E-010 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): 0.2086 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1298 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.93E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.622E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -14.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.285 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2497 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1060 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2870 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6205 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1982 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): 4.63E-008 Pa (3.47E-010 mm Hg) Log Koa (Koawin est ): 19.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 64.8 Octanol/air (Koa) model: 4.73E+006 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 = 245.0811 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 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 : 2.341E+005 Log Koc: 5.369 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 = 2.057 (BCF = 113.9) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 5.93E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.044E+013 hours (8.516E+011 days) Half-Life from Model Lake : 2.23E+014 hours (9.29E+012 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 3.91e-007 1.05 1000 Water 3.38 4.32e+003 1000 Soil 88.9 8.64e+003 1000 Sediment 7.73 3.89e+004 0 Persistence Time: 8.81e+003 hr
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