4-Methyl-7-phenyl-2-[4-(2-pyridinyl)-1-piperazinyl]-7,8-dihydro-5(6H)-quinazolinone
Cc1c2c(nc(n1)N3CCN(CC3)c4ccccn4)CC(CC2=O)c5ccccc5
InChI=1S/C24H25N5O/c1-17-23-20(15-19(16-21(23)30)18-7-3-2-4-8-18)27-24(26-17)29-13-11-28(12-14-29)22-9-5-6-10-25-22/h2-10,19H,11-16H2,1H3
NFSIPJQNYDOJMP-UHFFFAOYSA-N
CSID:4058247, http://www.chemspider.com/Chemical-Structure.4058247.html (accessed 19:14, Apr 18, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.96 (Adapted Stein & Brown method) Melting Pt (deg C): 234.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.62E-012 (Modified Grain method) Subcooled liquid VP: 1.74E-009 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): 0.189 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9314 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.676E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -12.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2912 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3675 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4537 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4132 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8801 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): 2.32E-007 Pa (1.74E-009 mm Hg) Log Koa (Koawin est ): 17.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.9 Octanol/air (Koa) model: 3.32E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.8522 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.680 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.831E+004 Log Koc: 4.946 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 = 2.258 (BCF = 181.3) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 1.54E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.599E+010 hours (3.166E+009 days) Half-Life from Model Lake : 8.29E+011 hours (3.454E+010 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 1.79e-005 1.36 1000 Water 3.02 4.32e+003 1000 Soil 84.4 8.64e+003 1000 Sediment 12.5 3.89e+004 0 Persistence Time: 9.29e+003 hr
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