Try beta.chemspider
N,1-Bis(2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
Cc1c(nnn1c2ccccc2OC)C(=O)Nc3ccccc3OC
InChI=1S/C18H18N4O3/c1-12-17(18(23)19-13-8-4-6-10-15(13)24-2)20-21-22(12)14-9-5-7-11-16(14)25-3/h4-11H,1-3H3,(H,19,23)
GPLBOUGGOHLNCE-UHFFFAOYSA-N
CSID:4964445, http://www.chemspider.com/Chemical-Structure.4964445.html (accessed 22:13, Jul 1, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.16 (Adapted Stein & Brown method) Melting Pt (deg C): 226.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-011 (Modified Grain method) Subcooled liquid VP: 4.7E-009 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): 37.96 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.073 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.78E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.777E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -15.709 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1151 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2061 (months ) Biowin4 (Primary Survey Model) : 3.6507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3306 Biowin6 (MITI Non-Linear Model): 0.0829 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6701 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): 6.27E-007 Pa (4.7E-009 mm Hg) Log Koa (Koawin est ): 18.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.79 Octanol/air (Koa) model: 5.87E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5068 E-12 cm3/molecule-sec Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.503 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6627 Log Koc: 3.821 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 = 1.358 (BCF = 22.81) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 4.78E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.253E+014 hours (9.388E+012 days) Half-Life from Model Lake : 2.458E+015 hours (1.024E+014 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 7.41e-009 9 1000 Water 12.9 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.155 1.3e+004 0 Persistence Time: 2.5e+003 hr
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