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2-[(5-Benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-chloro-4-(4-morpholinyl)phenyl]acetamide
CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)N3CCOCC3)Cc4ccccc4
InChI=1S/C23H26ClN5O2S/c1-2-29-21(14-17-6-4-3-5-7-17)26-27-23(29)32-16-22(30)25-18-8-9-20(19(24)15-18)28-10-12-31-13-11-28/h3-9,15H,2,10-14,16H2,1H3,(H,25,30)
NSDWJQFPGRATOX-UHFFFAOYSA-N
CSID:2253281, http://www.chemspider.com/Chemical-Structure.2253281.html (accessed 18:15, May 17, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.82 (Adapted Stein & Brown method) Melting Pt (deg C): 280.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-015 (Modified Grain method) Subcooled liquid VP: 4.62E-012 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): 0.1977 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.565 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.60E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.161E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -16.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1807 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5790 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8455 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4544 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6409 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): 6.16E-010 Pa (4.62E-012 mm Hg) Log Koa (Koawin est ): 20.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.87E+003 Octanol/air (Koa) model: 1.9E+008 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 = 109.6474 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.171 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 : 6.855E+005 Log Koc: 5.836 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 = 2.670 (BCF = 467.8) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 7.6E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.674E+015 hours (6.974E+013 days) Half-Life from Model Lake : 1.826E+016 hours (7.608E+014 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 4.75e-007 2.34 1000 Water 3.69 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 4.19 3.89e+004 0 Persistence Time: 8.45e+003 hr
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