Try beta.chemspider
N-[(4-Ethyl-5-{[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-2-methoxybenzamide
CCn1c(nnc1SCc2nnc(o2)c3ccccc3)CNC(=O)c4ccccc4OC
InChI=1S/C22H22N6O3S/c1-3-28-18(13-23-20(29)16-11-7-8-12-17(16)30-2)24-27-22(28)32-14-19-25-26-21(31-19)15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3,(H,23,29)
KHMIHHPFEQCUHW-UHFFFAOYSA-N
CSID:12942083, http://www.chemspider.com/Chemical-Structure.12942083.html (accessed 05:54, May 22, 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) = 2.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.85 (Adapted Stein & Brown method) Melting Pt (deg C): 298.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-016 (Modified Grain method) Subcooled liquid VP: 4.8E-013 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): 5.656 log Kow used: 2.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.1465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.538E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (KowWin est) Log Kaw used: -18.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.966 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0032 Biowin2 (Non-Linear Model) : 0.9661 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1133 (months ) Biowin4 (Primary Survey Model) : 3.4852 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2935 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3423 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): 6.4E-011 Pa (4.8E-013 mm Hg) Log Koa (Koawin est ): 20.966 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.69E+004 Octanol/air (Koa) model: 2.27E+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 = 45.6357 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.813 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 : 1.081E+006 Log Koc: 6.034 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 = 1.480 (BCF = 30.17) log Kow used: 2.83 (estimated) Volatilization from Water: Henry LC: 1.79E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.943E+016 hours (2.893E+015 days) Half-Life from Model Lake : 7.574E+017 hours (3.156E+016 days) Removal In Wastewater Treatment: Total removal: 4.48 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.37 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 3.9e-007 5.63 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.198 1.3e+004 0 Persistence Time: 2.6e+003 hr
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