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N-(1-Benzyl-4-piperidinyl)-6-chloro-2-(5-ethyl-2-thienyl)-4-quinolinecarboxamide
CCc1ccc(s1)c2cc(c3cc(ccc3n2)Cl)C(=O)NC4CCN(CC4)Cc5ccccc5
InChI=1S/C28H28ClN3OS/c1-2-22-9-11-27(34-22)26-17-24(23-16-20(29)8-10-25(23)31-26)28(33)30-21-12-14-32(15-13-21)18-19-6-4-3-5-7-19/h3-11,16-17,21H,2,12-15,18H2,1H3,(H,30,33)
DJKQWMSJIOQZIK-UHFFFAOYSA-N
CSID:3694504, http://www.chemspider.com/Chemical-Structure.3694504.html (accessed 23:42, Jul 6, 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) = 6.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.03 (Adapted Stein & Brown method) Melting Pt (deg C): 300.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-016 (Modified Grain method) Subcooled liquid VP: 3.28E-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): 0.001238 log Kow used: 6.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14028 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.417E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.82 (KowWin est) Log Kaw used: -16.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5195 Biowin2 (Non-Linear Model) : 0.0422 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5477 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8291 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6271 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6898 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): 4.37E-011 Pa (3.28E-013 mm Hg) Log Koa (Koawin est ): 23.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.86E+004 Octanol/air (Koa) model: 3.42E+010 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 = 146.1610 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.878 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 : 5.559E+007 Log Koc: 7.745 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 = 4.553 (BCF = 3.572e+004) log Kow used: 6.82 (estimated) Volatilization from Water: Henry LC: 1.16E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.117E+015 hours (4.656E+013 days) Half-Life from Model Lake : 1.219E+016 hours (5.079E+014 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.97 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 6.7e-006 1.76 1000 Water 0.695 4.32e+003 1000 Soil 54 8.64e+003 1000 Sediment 45.3 3.89e+004 0 Persistence Time: 1.46e+004 hr
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