Try beta.chemspider
N-(3,4-Dihydro-1(2H)-quinolinylcarbonothioyl)-2-(4-methoxyphenoxy)acetamide
COc1ccc(cc1)OCC(=O)NC(=S)N2CCCc3c2cccc3
InChI=1S/C19H20N2O3S/c1-23-15-8-10-16(11-9-15)24-13-18(22)20-19(25)21-12-4-6-14-5-2-3-7-17(14)21/h2-3,5,7-11H,4,6,12-13H2,1H3,(H,20,22,25)
NMDRMGKJEOHSGJ-UHFFFAOYSA-N
CSID:876365, http://www.chemspider.com/Chemical-Structure.876365.html (accessed 17:23, May 16, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.45 (Adapted Stein & Brown method) Melting Pt (deg C): 227.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-011 (Modified Grain method) Subcooled liquid VP: 4.35E-009 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): 0.4069 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026864 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.389E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -9.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3166 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1120 (months ) Biowin4 (Primary Survey Model) : 3.8300 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3948 Biowin6 (MITI Non-Linear Model): 0.1696 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1225 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): 5.8E-007 Pa (4.35E-009 mm Hg) Log Koa (Koawin est ): 14.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.17 Octanol/air (Koa) model: 62.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.9998 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 988.7 Log Koc: 2.995 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 = 3.036 (BCF = 1087) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 6.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.633E+008 hours (6.803E+006 days) Half-Life from Model Lake : 1.781E+009 hours (7.422E+007 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.00633 1.16 1000 Water 7.48 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 16.4 1.3e+004 0 Persistence Time: 2.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight