1-{6-[(7-Chloro-4-quinolinyl)amino]hexyl}-N-cyclohexyl-2-methyl-6-oxo-2-piperidinecarboxamide
CC1(CCCC(=O)N1CCCCCCNc2ccnc3c2ccc(c3)Cl)C(=O)NC4CCCCC4
InChI=1S/C28H39ClN4O2/c1-28(27(35)32-22-10-5-4-6-11-22)16-9-12-26(34)33(28)19-8-3-2-7-17-30-24-15-18-31-25-20-21(29)13-14-23(24)25/h13-15,18,20,22H,2-12,16-17,19H2,1H3,(H,30,31)(H,32,35)
PJUGWZZUPSKPIR-UHFFFAOYSA-N
CSID:13171815, http://www.chemspider.com/Chemical-Structure.13171815.html (accessed 14:03, Dec 4, 2023)
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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.67 (Adapted Stein & Brown method) Melting Pt (deg C): 304.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-016 (Modified Grain method) Subcooled liquid VP: 2.18E-013 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): 0.01332 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.135E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -15.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3301 Biowin2 (Non-Linear Model) : 0.0128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4341 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1114 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0951 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6354 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): 2.91E-011 Pa (2.18E-013 mm Hg) Log Koa (Koawin est ): 20.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+005 Octanol/air (Koa) model: 9.04E+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 = 102.4718 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.253 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 : 6.755E+006 Log Koc: 6.830 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 = 3.570 (BCF = 3720) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 2.36E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.542E+013 hours (2.309E+012 days) Half-Life from Model Lake : 6.046E+014 hours (2.519E+013 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 0.000265 2.51 1000 Water 1.89 4.32e+003 1000 Soil 69.5 8.64e+003 1000 Sediment 28.6 3.89e+004 0 Persistence Time: 1.12e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight