Try beta.chemspider
2-[(4-Phenyl-1-piperazinyl)methyl]-4(1H)-quinazolinone
c1ccc(cc1)N2CCN(CC2)Cc3[nH]c(=O)c4ccccc4n3
InChI=1S/C19H20N4O/c24-19-16-8-4-5-9-17(16)20-18(21-19)14-22-10-12-23(13-11-22)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,21,24)
BDTMVYOHGOZGCN-UHFFFAOYSA-N
CSID:57059, http://www.chemspider.com/Chemical-Structure.57059.html (accessed 16:58, Apr 23, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.65 (Adapted Stein & Brown method) Melting Pt (deg C): 242.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-012 (Modified Grain method) Subcooled liquid VP: 6.1E-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): 50.75 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 829.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.218E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -14.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0788 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8686 (months ) Biowin4 (Primary Survey Model) : 2.7060 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3661 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6862 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): 8.13E-008 Pa (6.1E-010 mm Hg) Log Koa (Koawin est ): 16.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.9 Octanol/air (Koa) model: 1.64E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 304.8615 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.261 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.353E+005 Log Koc: 5.372 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 = 1.341 (BCF = 21.93) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 1.64E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.39E+012 hours (2.663E+011 days) Half-Life from Model Lake : 6.971E+013 hours (2.905E+012 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 2.13e-006 0.842 1000 Water 13.1 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.48e+003 hr
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