Try beta.chemspider
N-{4-[3-Acetyl-5-(2-ethoxyphenyl)-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}-2-methylpropanamide
CCOc1ccccc1C2N(C(=NN2c3ccccc3)C(=O)C)c4ccc(cc4)NC(=O)C(C)C
InChI=1S/C28H30N4O3/c1-5-35-25-14-10-9-13-24(25)28-31(22-17-15-21(16-18-22)29-27(34)19(2)3)26(20(4)33)30-32(28)23-11-7-6-8-12-23/h6-19,28H,5H2,1-4H3,(H,29,34)
IYSDEIXOGONEER-UHFFFAOYSA-N
CSID:3323220, http://www.chemspider.com/Chemical-Structure.3323220.html (accessed 08:19, May 13, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.58 (Adapted Stein & Brown method) Melting Pt (deg C): 280.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-015 (Modified Grain method) Subcooled liquid VP: 4.68E-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): 0.1312 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.004909 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.304E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -13.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0005 Biowin2 (Non-Linear Model) : 0.9316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0465 (months ) Biowin4 (Primary Survey Model) : 3.4340 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1508 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3931 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): 6.24E-010 Pa (4.68E-012 mm Hg) Log Koa (Koawin est ): 17.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.81E+003 Octanol/air (Koa) model: 1.09E+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 = 231.1366 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 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 : 5.732E+005 Log Koc: 5.758 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 = 2.839 (BCF = 689.9) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 2.19E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.799E+011 hours (2.416E+010 days) Half-Life from Model Lake : 6.327E+012 hours (2.636E+011 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 0.00318 1.11 1000 Water 7.89 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 9.81 1.3e+004 0 Persistence Time: 2.92e+003 hr
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