7-[(4-Methoxyphenyl)(1-pyrrolidinyl)methyl]-8-quinolinol
COc1ccc(cc1)C(c2ccc3cccnc3c2O)N4CCCC4
InChI=1S/C21H22N2O2/c1-25-17-9-6-16(7-10-17)20(23-13-2-3-14-23)18-11-8-15-5-4-12-22-19(15)21(18)24/h4-12,20,24H,2-3,13-14H2,1H3
AXDPHPBMRZQULH-UHFFFAOYSA-N
CSID:3496011, http://www.chemspider.com/Chemical-Structure.3496011.html (accessed 12:37, Apr 18, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.52 (Adapted Stein & Brown method) Melting Pt (deg C): 202.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-010 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 114 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5788 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.604E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -14.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.227 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6308 Biowin2 (Non-Linear Model) : 0.3087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2036 (months ) Biowin4 (Primary Survey Model) : 3.1941 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0354 Biowin6 (MITI Non-Linear Model): 0.0209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3654 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): 1.96E-006 Pa (1.47E-008 mm Hg) Log Koa (Koawin est ): 18.227 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53 Octanol/air (Koa) model: 4.14E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.6071 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.663 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.363E+006 Log Koc: 6.135 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 = 2.381 (BCF = 240.2) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 1.45E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.384E+012 hours (3.077E+011 days) Half-Life from Model Lake : 8.055E+013 hours (3.356E+012 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 5.54e-008 1.33 1000 Water 8.49 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.55 1.3e+004 0 Persistence Time: 2.93e+003 hr
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