N-(2,3-Dimethylphenyl)-2-(3-hydroxy-2-naphthoyl)hydrazinecarboxamide
Cc1cccc(c1C)NC(=O)NNC(=O)c2cc3ccccc3cc2O
InChI=1S/C20H19N3O3/c1-12-6-5-9-17(13(12)2)21-20(26)23-22-19(25)16-10-14-7-3-4-8-15(14)11-18(16)24/h3-11,24H,1-2H3,(H,22,25)(H2,21,23,26)
VCSSDUYRIRXMPG-UHFFFAOYSA-N
CSID:2229515, http://www.chemspider.com/Chemical-Structure.2229515.html (accessed 04:42, Mar 29, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.26 (Adapted Stein & Brown method) Melting Pt (deg C): 266.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-015 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 2.073 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 142.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.41E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.064E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -15.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8064 Biowin2 (Non-Linear Model) : 0.5275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3337 (weeks-months) Biowin4 (Primary Survey Model) : 3.2463 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4792 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6856 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): 2.85E-010 Pa (2.14E-012 mm Hg) Log Koa (Koawin est ): 20.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+004 Octanol/air (Koa) model: 4.02E+007 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 = 189.3555 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.678 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.215E+004 Log Koc: 4.345 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 = 2.960 (BCF = 911.9) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 8.41E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.301E+014 hours (5.422E+012 days) Half-Life from Model Lake : 1.42E+015 hours (5.915E+013 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 4.21e-005 1.36 1000 Water 9.22 900 1000 Soil 78.6 1.8e+003 1000 Sediment 12.2 8.1e+003 0 Persistence Time: 2.09e+003 hr
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