Try beta.chemspider
Methyl 3-[6-(4-ethyl-1-piperazinyl)-6-oxohexyl]-2,4-dioxo-1,2,3,4-tetrahydro-7-quinazolinecarboxylate
CCN1CCN(CC1)C(=O)CCCCCn2c(=O)c3ccc(cc3[nH]c2=O)C(=O)OC
InChI=1S/C22H30N4O5/c1-3-24-11-13-25(14-12-24)19(27)7-5-4-6-10-26-20(28)17-9-8-16(21(29)31-2)15-18(17)23-22(26)30/h8-9,15H,3-7,10-14H2,1-2H3,(H,23,30)
LSRCPXCDWYQYEQ-UHFFFAOYSA-N
CSID:2490045, http://www.chemspider.com/Chemical-Structure.2490045.html (accessed 16:27, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.20 (Adapted Stein & Brown method) Melting Pt (deg C): 286.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-015 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 42.76 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.63E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.908E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -19.567 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7217 Biowin2 (Non-Linear Model) : 0.8090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0790 (months ) Biowin4 (Primary Survey Model) : 3.3730 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2178 Biowin6 (MITI Non-Linear Model): 0.0297 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4043 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): 3.08E-010 Pa (2.31E-012 mm Hg) Log Koa (Koawin est ): 21.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.74E+003 Octanol/air (Koa) model: 8.07E+008 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 = 143.3386 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.895 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 : 634.2 Log Koc: 2.802 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.972E-001 L/mol-sec Kb Half-Life at pH 8: 40.689 days Kb Half-Life at pH 7: 1.114 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.801 (BCF = 6.326) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 6.63E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.832E+018 hours (7.635E+016 days) Half-Life from Model Lake : 1.999E+019 hours (8.329E+017 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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-009 1.79 1000 Water 24.2 1.44e+003 1000 Soil 75.7 2.88e+003 1000 Sediment 0.0904 1.3e+004 0 Persistence Time: 1.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight