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4-Methoxy-N-{2-methyl-1-[4-methyl-5-({2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]propyl}benzamide
CC(C)C(c1nnc(n1C)SCC(=O)NC(C)(C)C)NC(=O)c2ccc(cc2)OC
InChI=1S/C21H31N5O3S/c1-13(2)17(22-19(28)14-8-10-15(29-7)11-9-14)18-24-25-20(26(18)6)30-12-16(27)23-21(3,4)5/h8-11,13,17H,12H2,1-7H3,(H,22,28)(H,23,27)
GFKFWOVAGRTRML-UHFFFAOYSA-N
CSID:17531698, http://www.chemspider.com/Chemical-Structure.17531698.html (accessed 01:57, Jul 4, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.26 (Adapted Stein & Brown method) Melting Pt (deg C): 275.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-014 (Modified Grain method) Subcooled liquid VP: 8.77E-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): 4.364 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 355.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.974E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -15.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9094 Biowin2 (Non-Linear Model) : 0.9405 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8624 (months ) Biowin4 (Primary Survey Model) : 3.5567 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0369 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5014 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): 1.17E-009 Pa (8.77E-012 mm Hg) Log Koa (Koawin est ): 18.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57E+003 Octanol/air (Koa) model: 6.27E+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 = 50.1384 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.560 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 : 1.485E+005 Log Koc: 5.172 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 = 1.677 (BCF = 47.57) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 1.18E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.033E+014 hours (4.305E+012 days) Half-Life from Model Lake : 1.127E+015 hours (4.696E+013 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 1.17e-005 5.12 1000 Water 10.3 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.32 1.3e+004 0 Persistence Time: 2.72e+003 hr
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