Try beta.chemspider
2-{[4-Ethyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CCn1c(nnc1SCC(=O)Nc2ccccc2F)Cc3ccc(cc3)OC
InChI=1S/C20H21FN4O2S/c1-3-25-18(12-14-8-10-15(27-2)11-9-14)23-24-20(25)28-13-19(26)22-17-7-5-4-6-16(17)21/h4-11H,3,12-13H2,1-2H3,(H,22,26)
WMPSOGDZQPHJCJ-UHFFFAOYSA-N
CSID:1102891, http://www.chemspider.com/Chemical-Structure.1102891.html (accessed 15:55, Jun 14, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.86 (Adapted Stein & Brown method) Melting Pt (deg C): 242.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-012 (Modified Grain method) Subcooled liquid VP: 6.03E-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): 2.281 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5857 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.50E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.076E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -13.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.236 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1436 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7201 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4974 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0303 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5462 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): 8.04E-008 Pa (6.03E-010 mm Hg) Log Koa (Koawin est ): 17.236 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.3 Octanol/air (Koa) model: 4.23E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.8185 E-12 cm3/molecule-sec Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.306 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.206E+005 Log Koc: 5.624 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 = 2.118 (BCF = 131.1) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 6.5E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.803E+012 hours (7.511E+010 days) Half-Life from Model Lake : 1.966E+013 hours (8.193E+011 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 2.73e-006 6.61 1000 Water 4.49 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.763 3.89e+004 0 Persistence Time: 7.79e+003 hr
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