Try beta.chemspider
5-{[2-(3,4-Dichlorophenyl)ethyl]amino}-1-isobutyl-5,6,7,8-tetrahydro-2(1H)-quinolinone
CC(C)CN1C2=C(C=CC1=O)C(CCC2)NCCC3=CC(=C(C=C3)Cl)Cl
InChI=1S/C21H26Cl2N2O/c1-14(2)13-25-20-5-3-4-19(16(20)7-9-21(25)26)24-11-10-15-6-8-17(22)18(23)12-15/h6-9,12,14,19,24H,3-5,10-11,13H2,1-2H3
DNZVAPMJTVJNQJ-UHFFFAOYSA-N
CSID:8176221, http://www.chemspider.com/Chemical-Structure.8176221.html (accessed 13:32, May 9, 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.80 (Adapted Stein & Brown method) Melting Pt (deg C): 211.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-010 (Modified Grain method) Subcooled liquid VP: 3.31E-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): 0.06687 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1717 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.701E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6141 Biowin2 (Non-Linear Model) : 0.0971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8121 (months ) Biowin4 (Primary Survey Model) : 3.1297 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1839 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5078 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): 4.41E-006 Pa (3.31E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.68 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.0255 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.717 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.641E+005 Log Koc: 5.937 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 = 3.539 (BCF = 3462) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 2.7E-009 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.299E+005 hours (1.791E+004 days) Half-Life from Model Lake : 4.69E+006 hours (1.954E+005 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 0.00798 0.515 1000 Water 5.32 1.44e+003 1000 Soil 48.2 2.88e+003 1000 Sediment 46.4 1.3e+004 0 Persistence Time: 2.97e+003 hr
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