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2-Methoxy-4-(methylsulfanyl)-N-{4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}benzamide
COc1cc(ccc1C(=O)Nc2ccc(cc2)OCC(=O)N3CCOCC3)SC
InChI=1S/C21H24N2O5S/c1-26-19-13-17(29-2)7-8-18(19)21(25)22-15-3-5-16(6-4-15)28-14-20(24)23-9-11-27-12-10-23/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)
LLJKTHNTQHUTAO-UHFFFAOYSA-N
CSID:917185, http://www.chemspider.com/Chemical-Structure.917185.html (accessed 08:50, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.60 (Adapted Stein & Brown method) Melting Pt (deg C): 262.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-013 (Modified Grain method) Subcooled liquid VP: 4.96E-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): 76.21 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.034 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.989E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -15.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8860 Biowin2 (Non-Linear Model) : 0.9719 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0454 (months ) Biowin4 (Primary Survey Model) : 3.8022 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3049 Biowin6 (MITI Non-Linear Model): 0.0506 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4821 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): 6.61E-009 Pa (4.96E-011 mm Hg) Log Koa (Koawin est ): 17.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 454 Octanol/air (Koa) model: 4.93E+004 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 = 199.6145 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.643 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 : 341.9 Log Koc: 2.534 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 = 0.654 (BCF = 4.506) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 7.01E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.705E+014 hours (7.102E+012 days) Half-Life from Model Lake : 1.859E+015 hours (7.748E+013 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 1.84e-006 1.29 1000 Water 28.6 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.68e+003 hr
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