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N-Cyclohexyl-2-[3-(4-ethylphenyl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-1-yl]acetamide
CCc1ccc(cc1)c2c3cnc4ccc(cc4c3n(n2)CC(=O)NC5CCCCC5)C
InChI=1S/C27H30N4O/c1-3-19-10-12-20(13-11-19)26-23-16-28-24-14-9-18(2)15-22(24)27(23)31(30-26)17-25(32)29-21-7-5-4-6-8-21/h9-16,21H,3-8,17H2,1-2H3,(H,29,32)
AZOIIXHSYJHJPV-UHFFFAOYSA-N
CSID:13155959, http://www.chemspider.com/Chemical-Structure.13155959.html (accessed 16:24, Apr 29, 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) = 6.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.13 (Adapted Stein & Brown method) Melting Pt (deg C): 286.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-015 (Modified Grain method) Subcooled liquid VP: 2.32E-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): 0.0003453 log Kow used: 6.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.69984 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.811E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.64 (KowWin est) Log Kaw used: -14.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8640 Biowin2 (Non-Linear Model) : 0.6893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0526 (months ) Biowin4 (Primary Survey Model) : 3.3007 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2178 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6030 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): 3.09E-010 Pa (2.32E-012 mm Hg) Log Koa (Koawin est ): 21.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E+003 Octanol/air (Koa) model: 3.55E+008 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 = 34.6493 E-12 cm3/molecule-sec Half-Life = 0.309 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.704 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 : 2.137E+006 Log Koc: 6.330 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 = 4.414 (BCF = 2.597e+004) log Kow used: 6.64 (estimated) Volatilization from Water: Henry LC: 7.39E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.636E+013 hours (6.818E+011 days) Half-Life from Model Lake : 1.785E+014 hours (7.438E+012 days) Removal In Wastewater Treatment: Total removal: 93.60 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.82 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 0.000135 7.41 1000 Water 1.48 1.44e+003 1000 Soil 44.2 2.88e+003 1000 Sediment 54.3 1.3e+004 0 Persistence Time: 5.94e+003 hr
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