Try beta.chemspider
2-(4-Chlorophenyl)-N-cyclohexyl-6,8-dimethyl-4-quinolinecarboxamide
Cc1cc(c2c(c1)c(cc(n2)c3ccc(cc3)Cl)C(=O)NC4CCCCC4)C
InChI=1S/C24H25ClN2O/c1-15-12-16(2)23-20(13-15)21(24(28)26-19-6-4-3-5-7-19)14-22(27-23)17-8-10-18(25)11-9-17/h8-14,19H,3-7H2,1-2H3,(H,26,28)
ZBWKMFYZSPCJIM-UHFFFAOYSA-N
CSID:1377832, http://www.chemspider.com/Chemical-Structure.1377832.html (accessed 05:07, Jun 5, 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) = 7.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.59 (Adapted Stein & Brown method) Melting Pt (deg C): 252.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-013 (Modified Grain method) Subcooled liquid VP: 1.75E-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): 0.002779 log Kow used: 7.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13379 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.83E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.083E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.13 (KowWin est) Log Kaw used: -11.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6976 Biowin2 (Non-Linear Model) : 0.3228 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9203 (months ) Biowin4 (Primary Survey Model) : 3.1839 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0725 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1062 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): 2.33E-008 Pa (1.75E-010 mm Hg) Log Koa (Koawin est ): 18.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 129 Octanol/air (Koa) model: 1.04E+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 = 46.5155 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.759 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 : 6.079E+005 Log Koc: 5.784 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 = 4.637 (BCF = 4.335e+004) log Kow used: 7.13 (estimated) Volatilization from Water: Henry LC: 7.83E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.482E+010 hours (6.176E+008 days) Half-Life from Model Lake : 1.617E+011 hours (6.737E+009 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.00146 5.52 1000 Water 1.26 1.44e+003 1000 Soil 42.5 2.88e+003 1000 Sediment 56.3 1.3e+004 0 Persistence Time: 6.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight