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2-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-5,6,7,8-tetrahydro-4(3H)-quinazolinone
Cc1cc(n(n1)c2nc3c(c(=O)n2CC(=O)N4CCN(CC4)c5ccccc5)CCCC3)C
InChI=1S/C25H30N6O2/c1-18-16-19(2)31(27-18)25-26-22-11-7-6-10-21(22)24(33)30(25)17-23(32)29-14-12-28(13-15-29)20-8-4-3-5-9-20/h3-5,8-9,16H,6-7,10-15,17H2,1-2H3
ACKCWYNTAXIVLU-UHFFFAOYSA-N
CSID:18421944, http://www.chemspider.com/Chemical-Structure.18421944.html (accessed 16:22, Apr 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.75 (Adapted Stein & Brown method) Melting Pt (deg C): 275.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-014 (Modified Grain method) Subcooled liquid VP: 9.04E-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): 0.4504 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 268.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.035E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -14.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9874 Biowin2 (Non-Linear Model) : 0.9416 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7214 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1942 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1085 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4066 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): 1.21E-009 Pa (9.04E-012 mm Hg) Log Koa (Koawin est ): 18.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49E+003 Octanol/air (Koa) model: 1.67E+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 = 292.1562 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.360 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 1.06E+005 Log Koc: 5.025 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 = 2.493 (BCF = 311.2) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 5.09E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.431E+013 hours (1.013E+012 days) Half-Life from Model Lake : 2.652E+014 hours (1.105E+013 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 1.61e-005 0.711 1000 Water 3.91 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 2.48 3.89e+004 0 Persistence Time: 8.23e+003 hr
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