2-{[4-Ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CCn1c(nnc1SCC(=O)Nc2cccc(c2)OC)COc3ccccc3
InChI=1S/C20H22N4O3S/c1-3-24-18(13-27-16-9-5-4-6-10-16)22-23-20(24)28-14-19(25)21-15-8-7-11-17(12-15)26-2/h4-12H,3,13-14H2,1-2H3,(H,21,25)
HPOZCMICVHCYNX-UHFFFAOYSA-N
CSID:881599, http://www.chemspider.com/Chemical-Structure.881599.html (accessed 23:03, Mar 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.59 (Adapted Stein & Brown method) Melting Pt (deg C): 249.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-013 (Modified Grain method) Subcooled liquid VP: 2.51E-010 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): 2.876 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8659 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.644E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -14.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1599 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1701 (months ) Biowin4 (Primary Survey Model) : 3.6374 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1617 Biowin6 (MITI Non-Linear Model): 0.0268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1309 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): 3.35E-008 Pa (2.51E-010 mm Hg) Log Koa (Koawin est ): 18.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 89.6 Octanol/air (Koa) model: 7.29E+005 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 = 171.6330 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.748 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 : 1.067E+005 Log Koc: 5.028 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 = 2.038 (BCF = 109.2) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 2.99E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.909E+013 hours (1.629E+012 days) Half-Life from Model Lake : 4.264E+014 hours (1.777E+013 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 8.57e-007 1.5 1000 Water 9.09 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.911 1.3e+004 0 Persistence Time: 2.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight