2-[2-(4-Acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-2(3H)-quinoxalinylidene)ethyl]hydrazinecarboxamide
CC(=O)NC1C=CC(=CC=1)C(O)C(NNC(N)=O)=C1N=C2C=CC(=CC2=NC1=O)[N+]([O-])=O
InChI=1S/C19H17N7O6/c1-9(27)21-11-4-2-10(3-5-11)17(28)15(24-25-19(20)30)16-18(29)23-14-8-12(26(31)32)6-7-13(14)22-16/h2-8,17,24,28H,1H3,(H,21,27)(H3,20,25,30)
RHMBVGPSHWTFRC-UHFFFAOYSA-N
CSID:5190239, http://www.chemspider.com/Chemical-Structure.5190239.html (accessed 11:03, Mar 28, 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) = -1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 750.82 (Adapted Stein & Brown method) Melting Pt (deg C): 329.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.41E-022 (Modified Grain method) Subcooled liquid VP: 2.09E-018 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): 291.2 log Kow used: -1.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6897e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.471E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.08 (KowWin est) Log Kaw used: -27.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9072 Biowin2 (Non-Linear Model) : 0.6407 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3339 (weeks-months) Biowin4 (Primary Survey Model) : 3.5487 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6382 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2478 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): 2.79E-016 Pa (2.09E-018 mm Hg) Log Koa (Koawin est ): 26.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+010 Octanol/air (Koa) model: 2E+014 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 = 138.9637 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.924 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.218500 E-17 cm3/molecule-sec Half-Life = 0.940 Days (at 7E11 mol/cm3) Half-Life = 22.572 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 : 7828 Log Koc: 3.894 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: -1.08 (estimated) Volatilization from Water: Henry LC: 2.5E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.909E+026 hours (2.045E+025 days) Half-Life from Model Lake : 5.355E+027 hours (2.231E+026 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.12e-011 1.71 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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