2-(Benzoylamino)-N-[1-(2-isonicotinoylhydrazino)-3-methyl-1-oxo-2-butanyl]benzamide
CC(C)C(C(=O)NNC(=O)c1ccncc1)NC(=O)c2ccccc2NC(=O)c3ccccc3
InChI=1S/C25H25N5O4/c1-16(2)21(25(34)30-29-23(32)18-12-14-26-15-13-18)28-24(33)19-10-6-7-11-20(19)27-22(31)17-8-4-3-5-9-17/h3-16,21H,1-2H3,(H,27,31)(H,28,33)(H,29,32)(H,30,34)
GXHQQBUCJSAIKW-UHFFFAOYSA-N
CSID:3035458, http://www.chemspider.com/Chemical-Structure.3035458.html (accessed 01:48, Apr 19, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 824.02 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-020 (Modified Grain method) Subcooled liquid VP: 7.16E-017 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): 18.82 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.498E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -23.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9226 Biowin2 (Non-Linear Model) : 0.8836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8831 (months ) Biowin4 (Primary Survey Model) : 3.5818 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8018 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1719 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): 9.55E-015 Pa (7.16E-017 mm Hg) Log Koa (Koawin est ): 25.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.14E+008 Octanol/air (Koa) model: 1.95E+013 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 = 45.1717 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.841 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 : 1.627E+005 Log Koc: 5.211 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 = 0.958 (BCF = 9.071) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 4.35E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.885E+022 hours (1.202E+021 days) Half-Life from Model Lake : 3.147E+023 hours (1.311E+022 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 1.14e-008 5.68 1000 Water 20.1 1.44e+003 1000 Soil 79.8 2.88e+003 1000 Sediment 0.0965 1.3e+004 0 Persistence Time: 2.04e+003 hr
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