Try beta.chemspider
N-{1-[5-({2-[(4-Ethoxyphenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]ethyl}-4-methoxybenzamide
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)OCC)C(C)NC(=O)c3ccc(cc3)OC
InChI=1S/C24H29N5O4S/c1-5-29-22(16(3)25-23(31)17-7-11-19(32-4)12-8-17)27-28-24(29)34-15-21(30)26-18-9-13-20(14-10-18)33-6-2/h7-14,16H,5-6,15H2,1-4H3,(H,25,31)(H,26,30)
XYJFUYCDJIXHGA-UHFFFAOYSA-N
CSID:2237564, http://www.chemspider.com/Chemical-Structure.2237564.html (accessed 01:06, Apr 24, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.24 (Adapted Stein & Brown method) Melting Pt (deg C): 313.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-017 (Modified Grain method) Subcooled liquid VP: 6.51E-014 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): 0.6622 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.53E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.632E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -17.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2014 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9058 (months ) Biowin4 (Primary Survey Model) : 3.7151 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1231 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9143 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): 8.68E-012 Pa (6.51E-014 mm Hg) Log Koa (Koawin est ): 21.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46E+005 Octanol/air (Koa) model: 3.82E+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 = 58.1415 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.208 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 : 1.472E+005 Log Koc: 5.168 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 = 2.130 (BCF = 135) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 7.53E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.71E+016 hours (7.124E+014 days) Half-Life from Model Lake : 1.865E+017 hours (7.772E+015 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 1.21e-005 4.42 1000 Water 8.91 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.21 1.3e+004 0 Persistence Time: 2.86e+003 hr
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