Try beta.chemspider
N-(2,4-Dimethoxyphenyl)-1-(4-ethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
O=C(c2nnn(c1ccc(OCC)cc1)c2C)Nc3ccc(OC)cc3OC
InChI=1S/C20H22N4O4/c1-5-28-15-8-6-14(7-9-15)24-13(2)19(22-23-24)20(25)21-17-11-10-16(26-3)12-18(17)27-4/h6-12H,5H2,1-4H3,(H,21,25)
DKVNQAWXTRGLAV-UHFFFAOYSA-N
CSID:5522097, http://www.chemspider.com/Chemical-Structure.5522097.html (accessed 13:54, Apr 25, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.42 (Adapted Stein & Brown method) Melting Pt (deg C): 243.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-012 (Modified Grain method) Subcooled liquid VP: 5.83E-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): 6.657 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.912E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -16.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2260 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0506 (months ) Biowin4 (Primary Survey Model) : 3.6643 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4364 Biowin6 (MITI Non-Linear Model): 0.1167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4503 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): 7.77E-008 Pa (5.83E-010 mm Hg) Log Koa (Koawin est ): 20.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.6 Octanol/air (Koa) model: 2.84E+007 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 = 147.4934 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.870 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 : 3.747E+004 Log Koc: 4.574 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 = 1.799 (BCF = 62.9) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 3.76E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.045E+015 hours (1.269E+014 days) Half-Life from Model Lake : 3.322E+016 hours (1.384E+015 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 4.59e-009 1.74 1000 Water 9.77 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.449 1.3e+004 0 Persistence Time: 2.77e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight