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N-[(2-Chloro-5,8-dimethyl-3-quinolinyl)methyl]-N-(4-methylcyclohexyl)cyclopropanecarboxamide
Cc1ccc(c2c1cc(c(n2)Cl)CN(C3CCC(CC3)C)C(=O)C4CC4)C
InChI=1S/C23H29ClN2O/c1-14-4-10-19(11-5-14)26(23(27)17-8-9-17)13-18-12-20-15(2)6-7-16(3)21(20)25-22(18)24/h6-7,12,14,17,19H,4-5,8-11,13H2,1-3H3
QLYGRJHLTXPDHS-UHFFFAOYSA-N
CSID:2480822, http://www.chemspider.com/Chemical-Structure.2480822.html (accessed 05:17, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.47 (Adapted Stein & Brown method) Melting Pt (deg C): 214.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-010 (Modified Grain method) Subcooled liquid VP: 2.24E-008 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): 0.008847 log Kow used: 6.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13529 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.242E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -8.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7013 Biowin2 (Non-Linear Model) : 0.3480 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9380 (months ) Biowin4 (Primary Survey Model) : 3.1954 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0923 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8525 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): 2.99E-006 Pa (2.24E-008 mm Hg) Log Koa (Koawin est ): 15.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1 Octanol/air (Koa) model: 394 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.3851 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.850 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.547E+005 Log Koc: 5.744 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 = 4.378 (BCF = 2.389e+004) log Kow used: 6.60 (estimated) Volatilization from Water: Henry LC: 5.94E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.934E+007 hours (8.058E+005 days) Half-Life from Model Lake : 2.11E+008 hours (8.79E+006 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 0.00627 3.7 1000 Water 1.57 1.44e+003 1000 Soil 42.4 2.88e+003 1000 Sediment 56 1.3e+004 0 Persistence Time: 5.59e+003 hr
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