4-[4-(6-Methyl-4-phenyl-2-quinazolinyl)-1-piperazinyl]-4-oxobutanoic acid
Cc1ccc2c(c1)c(nc(n2)N3CCN(CC3)C(=O)CCC(=O)O)c4ccccc4
InChI=1S/C23H24N4O3/c1-16-7-8-19-18(15-16)22(17-5-3-2-4-6-17)25-23(24-19)27-13-11-26(12-14-27)20(28)9-10-21(29)30/h2-8,15H,9-14H2,1H3,(H,29,30)
BMXHBXKMOZSMBV-UHFFFAOYSA-N
CSID:912435, http://www.chemspider.com/Chemical-Structure.912435.html (accessed 10:57, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.52 (Adapted Stein & Brown method) Melting Pt (deg C): 267.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-014 (Modified Grain method) Subcooled liquid VP: 2.42E-011 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): 4.647 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.732 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.944E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -15.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8153 Biowin2 (Non-Linear Model) : 0.6798 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3081 (weeks-months) Biowin4 (Primary Survey Model) : 3.5035 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0167 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9650 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): 3.23E-009 Pa (2.42E-011 mm Hg) Log Koa (Koawin est ): 18.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 930 Octanol/air (Koa) model: 1.94E+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 = 97.6556 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.314 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 : 2.057E+004 Log Koc: 4.313 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 = 0.500 (BCF = 3.162) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 5.76E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.044E+014 hours (8.518E+012 days) Half-Life from Model Lake : 2.23E+015 hours (9.292E+013 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 2.97e-006 2.63 1000 Water 12 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.508 8.1e+003 0 Persistence Time: 1.82e+003 hr
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