7-(1-Azepanylmethyl)-5-chloro-8-quinolinol
c1cc2c(cc(c(c2nc1)O)CN3CCCCCC3)Cl
InChI=1S/C16H19ClN2O/c17-14-10-12(11-19-8-3-1-2-4-9-19)16(20)15-13(14)6-5-7-18-15/h5-7,10,20H,1-4,8-9,11H2
PKUYAMJDZNVBBJ-UHFFFAOYSA-N
CSID:1257393, http://www.chemspider.com/Chemical-Structure.1257393.html (accessed 20:59, Apr 19, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.74 (Adapted Stein & Brown method) Melting Pt (deg C): 175.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-008 (Modified Grain method) Subcooled liquid VP: 4.95E-007 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): 245.2 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.603 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 : 3.98E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.122E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -11.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3372 Biowin2 (Non-Linear Model) : 0.0115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1515 (months ) Biowin4 (Primary Survey Model) : 3.0145 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0719 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6695 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): 6.6E-005 Pa (4.95E-007 mm Hg) Log Koa (Koawin est ): 15.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0455 Octanol/air (Koa) model: 1.23E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.621 Mackay model : 0.784 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.2232 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.963 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.737E+005 Log Koc: 5.437 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 = 2.312 (BCF = 205.3) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 3.98E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.509E+010 hours (1.045E+009 days) Half-Life from Model Lake : 2.737E+011 hours (1.14E+010 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 5.87e-007 1.93 1000 Water 8.6 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.07 1.3e+004 0 Persistence Time: 2.91e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight