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2-[3-(3-Methoxyphenyl)-6-oxo-1(6H)-pyridazinyl]-N-[4-(1H-tetrazol-1-yl)phenyl]acetamide
COc1cccc(c1)c2ccc(=O)n(n2)CC(=O)Nc3ccc(cc3)n4cnnn4
InChI=1S/C20H17N7O3/c1-30-17-4-2-3-14(11-17)18-9-10-20(29)26(23-18)12-19(28)22-15-5-7-16(8-6-15)27-13-21-24-25-27/h2-11,13H,12H2,1H3,(H,22,28)
JINGAOVNEOMORF-UHFFFAOYSA-N
CSID:2475575, http://www.chemspider.com/Chemical-Structure.2475575.html (accessed 16:57, May 21, 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) = 0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.52 (Adapted Stein & Brown method) Melting Pt (deg C): 287.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-015 (Modified Grain method) Subcooled liquid VP: 2E-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): 1180 log Kow used: 0.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1233.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.41E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.116E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.46 (KowWin est) Log Kaw used: -17.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8976 Biowin2 (Non-Linear Model) : 0.9020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1954 (months ) Biowin4 (Primary Survey Model) : 3.5483 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0300 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6133 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): 2.67E-010 Pa (2E-012 mm Hg) Log Koa (Koawin est ): 17.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+004 Octanol/air (Koa) model: 1.84E+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 = 86.3282 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.487 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 1.697E+005 Log Koc: 5.230 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 = 0.500 (BCF = 3.162) log Kow used: 0.46 (estimated) Volatilization from Water: Henry LC: 9.41E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.25E+016 hours (5.207E+014 days) Half-Life from Model Lake : 1.363E+017 hours (5.68E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 9.88e-007 2.92 1000 Water 47.5 1.44e+003 1000 Soil 52.4 2.88e+003 1000 Sediment 0.0949 1.3e+004 0 Persistence Time: 1.21e+003 hr
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