Try beta.chemspider
6-Methyl-3-{[{1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]butyl}(2-phenylethyl)amino]methyl}-2(1H)-quinolinone
CCCC(c1nnnn1C(C)(C)C)N(CCc2ccccc2)Cc3cc4cc(ccc4[nH]c3=O)C
InChI=1S/C28H36N6O/c1-6-10-25(26-30-31-32-34(26)28(3,4)5)33(16-15-21-11-8-7-9-12-21)19-23-18-22-17-20(2)13-14-24(22)29-27(23)35/h7-9,11-14,17-18,25H,6,10,15-16,19H2,1-5H3,(H,29,35)
ARIQMKXNNKXGJX-UHFFFAOYSA-N
CSID:2455574, http://www.chemspider.com/Chemical-Structure.2455574.html (accessed 21:19, Jul 1, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.67 (Adapted Stein & Brown method) Melting Pt (deg C): 277.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-014 (Modified Grain method) Subcooled liquid VP: 6.71E-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): 0.1073 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32592 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.51E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.317E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -14.575 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.255 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5809 Biowin2 (Non-Linear Model) : 0.1188 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5059 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7977 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3373 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4345 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): 8.95E-010 Pa (6.71E-012 mm Hg) Log Koa (Koawin est ): 19.255 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.35E+003 Octanol/air (Koa) model: 4.42E+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 = 196.7382 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.652 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 3.738E+007 Log Koc: 7.573 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 = 2.906 (BCF = 804.9) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 6.51E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.955E+013 hours (8.147E+011 days) Half-Life from Model Lake : 2.133E+014 hours (8.887E+012 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 2.61e-005 0.792 1000 Water 3.38 4.32e+003 1000 Soil 88.7 8.64e+003 1000 Sediment 7.9 3.89e+004 0 Persistence Time: 8.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight