Try beta.chemspider
2-[(3-Cyano-7-methyl-2-quinolinyl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
Cc1ccc2cc(c(nc2c1)SCC(=O)Nc3cc(c(cc3Cl)Cl)Cl)C#N
InChI=1S/C19H12Cl3N3OS/c1-10-2-3-11-5-12(8-23)19(25-16(11)4-10)27-9-18(26)24-17-7-14(21)13(20)6-15(17)22/h2-7H,9H2,1H3,(H,24,26)
DUKSNQNLIPSAII-UHFFFAOYSA-N
CSID:918349, http://www.chemspider.com/Chemical-Structure.918349.html (accessed 21:11, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.16 (Adapted Stein & Brown method) Melting Pt (deg C): 265.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.16E-014 (Modified Grain method) Subcooled liquid VP: 3.14E-011 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): 0.06048 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.079686 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.803E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -13.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5642 Biowin2 (Non-Linear Model) : 0.2096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4028 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7933 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2302 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8570 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): 4.19E-009 Pa (3.14E-011 mm Hg) Log Koa (Koawin est ): 18.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 717 Octanol/air (Koa) model: 1.8E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6222 E-12 cm3/molecule-sec Half-Life = 0.847 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.169 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.428E+005 Log Koc: 5.155 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 = 3.096 (BCF = 1247) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 2.84E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.308E+012 hours (1.795E+011 days) Half-Life from Model Lake : 4.7E+013 hours (1.958E+012 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 2.17e-005 20.3 1000 Water 3.02 4.32e+003 1000 Soil 84.5 8.64e+003 1000 Sediment 12.5 3.89e+004 0 Persistence Time: 9.3e+003 hr
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