Try beta.chemspider
Methyl 3-[6-(4-carbamoyl-1-piperidinyl)-6-oxohexyl]-2,4-dioxo-1,2,3,4-tetrahydro-7-quinazolinecarboxylate
COC(=O)c1ccc2c(c1)[nH]c(=O)n(c2=O)CCCCCC(=O)N3CCC(CC3)C(=O)N
InChI=1S/C22H28N4O6/c1-32-21(30)15-6-7-16-17(13-15)24-22(31)26(20(16)29)10-4-2-3-5-18(27)25-11-8-14(9-12-25)19(23)28/h6-7,13-14H,2-5,8-12H2,1H3,(H2,23,28)(H,24,31)
VNEOELNCFJFCOW-UHFFFAOYSA-N
CSID:2780087, http://www.chemspider.com/Chemical-Structure.2780087.html (accessed 07:38, 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 740.12 (Adapted Stein & Brown method) Melting Pt (deg C): 324.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-018 (Modified Grain method) Subcooled liquid VP: 1.39E-014 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): 162.9 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.054E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -22.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1304 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2487 (months ) Biowin4 (Primary Survey Model) : 3.8463 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3503 Biowin6 (MITI Non-Linear Model): 0.0604 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8043 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): 1.85E-012 Pa (1.39E-014 mm Hg) Log Koa (Koawin est ): 24.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+006 Octanol/air (Koa) model: 3.29E+011 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 = 60.2791 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.129 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 : 364.6 Log Koc: 2.562 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 = 0.198 (BCF = 1.578) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 2.7E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.572E+021 hours (1.905E+020 days) Half-Life from Model Lake : 4.987E+022 hours (2.078E+021 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 4.7e-010 4.26 1000 Water 40.9 1.44e+003 1000 Soil 59 2.88e+003 1000 Sediment 0.0913 1.3e+004 0 Persistence Time: 1.34e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight