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N-(Adamantan-1-yl)-2-(4-ethoxyphenyl)-4-quinolinecarboxamide
CCOc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)NC45CC6CC(C4)CC(C6)C5
InChI=1S/C28H30N2O2/c1-2-32-22-9-7-21(8-10-22)26-14-24(23-5-3-4-6-25(23)29-26)27(31)30-28-15-18-11-19(16-28)13-20(12-18)17-28/h3-10,14,18-20H,2,11-13,15-17H2,1H3,(H,30,31)
VIMPXHPCMMPDIK-UHFFFAOYSA-N
CSID:3645415, http://www.chemspider.com/Chemical-Structure.3645415.html (accessed 01:49, Apr 30, 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) = 6.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.70 (Adapted Stein & Brown method) Melting Pt (deg C): 267.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.51E-014 (Modified Grain method) Subcooled liquid VP: 2.54E-011 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): 0.003553 log Kow used: 6.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011887 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.704E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.76 (KowWin est) Log Kaw used: -12.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.535 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7026 Biowin2 (Non-Linear Model) : 0.5419 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9321 (months ) Biowin4 (Primary Survey Model) : 3.3614 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1121 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4022 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): 3.39E-009 Pa (2.54E-011 mm Hg) Log Koa (Koawin est ): 19.535 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 886 Octanol/air (Koa) model: 8.41E+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 = 54.3548 E-12 cm3/molecule-sec Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.361 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 : 1.802E+006 Log Koc: 6.256 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 = 4.503 (BCF = 3.181e+004) log Kow used: 6.76 (estimated) Volatilization from Water: Henry LC: 4.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.942E+011 hours (1.226E+010 days) Half-Life from Model Lake : 3.21E+012 hours (1.337E+011 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.000598 4.72 1000 Water 1.4 1.44e+003 1000 Soil 43.6 2.88e+003 1000 Sediment 55 1.3e+004 0 Persistence Time: 5.99e+003 hr
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