Try beta.chemspider
N-[4-Methyl-2-(4-methyl-1-piperidinyl)-6-quinolinyl]-4-(2-methyl-2-propanyl)cyclohexanecarboxamide
Cc1cc(nc2c1cc(cc2)NC(=O)C3CCC(CC3)C(C)(C)C)N4CCC(CC4)C
InChI=1S/C27H39N3O/c1-18-12-14-30(15-13-18)25-16-19(2)23-17-22(10-11-24(23)29-25)28-26(31)20-6-8-21(9-7-20)27(3,4)5/h10-11,16-18,20-21H,6-9,12-15H2,1-5H3,(H,28,31)
BQNLDGVQUNOLKL-UHFFFAOYSA-N
CSID:20229307, http://www.chemspider.com/Chemical-Structure.20229307.html (accessed 05:54, Jun 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) = 8.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.86 (Adapted Stein & Brown method) Melting Pt (deg C): 248.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-012 (Modified Grain method) Subcooled liquid VP: 2.95E-010 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): 0.0001381 log Kow used: 8.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.071088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.419E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.44 (KowWin est) Log Kaw used: -11.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4224 Biowin2 (Non-Linear Model) : 0.0252 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6714 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9349 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1617 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0544 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): 3.93E-008 Pa (2.95E-010 mm Hg) Log Koa (Koawin est ): 19.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 76.3 Octanol/air (Koa) model: 1.55E+007 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 = 245.5325 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 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 : 2.406E+007 Log Koc: 7.381 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 = 2.831 (BCF = 678.3) log Kow used: 8.44 (estimated) Volatilization from Water: Henry LC: 1.07E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.124E+010 hours (4.681E+008 days) Half-Life from Model Lake : 1.226E+011 hours (5.107E+009 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.000442 1.05 1000 Water 0.604 4.32e+003 1000 Soil 51.4 8.64e+003 1000 Sediment 48 3.89e+004 0 Persistence Time: 1.44e+004 hr
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