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2-({4-[(7-Chloro-4-quinolinyl)amino]pentyl}amino)ethanol
CC(CCCNCCO)Nc1ccnc2c1ccc(c2)Cl
InChI=1S/C16H22ClN3O/c1-12(3-2-7-18-9-10-21)20-15-6-8-19-16-11-13(17)4-5-14(15)16/h4-6,8,11-12,18,21H,2-3,7,9-10H2,1H3,(H,19,20)
XFICNUNWUREFDP-UHFFFAOYSA-N
CSID:64850, http://www.chemspider.com/Chemical-Structure.64850.html (accessed 08:14, Apr 24, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.60 (Adapted Stein & Brown method) Melting Pt (deg C): 182.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-010 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 1153 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5646e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.115E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -15.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4974 Biowin2 (Non-Linear Model) : 0.0449 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3618 (weeks-months) Biowin4 (Primary Survey Model) : 3.3026 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0772 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1266 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): 1.35E-006 Pa (1.01E-008 mm Hg) Log Koa (Koawin est ): 17.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23 Octanol/air (Koa) model: 9.51E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.1877 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.884 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.434E+004 Log Koc: 4.156 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 = 0.444 (BCF = 2.778) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 1.35E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.609E+013 hours (3.17E+012 days) Half-Life from Model Lake : 8.301E+014 hours (3.459E+013 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 1.27e-008 1.77 1000 Water 17.9 900 1000 Soil 82 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 1.58e+003 hr
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