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N'-(4-Bromo-5-methyl-2-oxo-2H-indol-3-yl)-2-(3-methylphenoxy)acetohydrazide
Cc1cccc(c1)OCC(=O)NNC2=c3c(=NC2=O)ccc(c3Br)C
InChI=1S/C18H16BrN3O3/c1-10-4-3-5-12(8-10)25-9-14(23)21-22-17-15-13(20-18(17)24)7-6-11(2)16(15)19/h3-8H,9H2,1-2H3,(H,21,23)(H,20,22,24)
FUSPELNUZQACOB-UHFFFAOYSA-N
CSID:4770898, http://www.chemspider.com/Chemical-Structure.4770898.html (accessed 03:03, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.17 (Adapted Stein & Brown method) Melting Pt (deg C): 250.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.65E-013 (Modified Grain method) Subcooled liquid VP: 2.42E-010 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): 4.774 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 849.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.590E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -10.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6965 Biowin2 (Non-Linear Model) : 0.0131 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2062 (months ) Biowin4 (Primary Survey Model) : 3.3114 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4290 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4191 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): 3.23E-008 Pa (2.42E-010 mm Hg) Log Koa (Koawin est ): 13.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 93 Octanol/air (Koa) model: 7.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.3669 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.664 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.535800 E-17 cm3/molecule-sec Half-Life = 0.746 Days (at 7E11 mol/cm3) Half-Life = 17.909 Hrs 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 : 7.519E+004 Log Koc: 4.876 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 = 1.819 (BCF = 65.84) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 1.59E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.385E+008 hours (3.077E+007 days) Half-Life from Model Lake : 8.057E+009 hours (3.357E+008 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.02 1.24 1000 Water 12.6 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 0.61 1.3e+004 0 Persistence Time: 1.96e+003 hr
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