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- Double-bond stereo
2-Methoxy-4-{(E)-[(methylcarbamothioyl)hydrazono]methyl}-6-nitrophenolate
[O-]c1c(cc(cc1OC)\C=N\NC(=S)NC)[N+]([O-])=O
InChI=1S/C10H12N4O4S/c1-11-10(19)13-12-5-6-3-7(14(16)17)9(15)8(4-6)18-2/h3-5,15H,1-2H3,(H2,11,13,19)/p-1/b12-5+
HFFOKXLIFPSLBW-LFYBBSHMSA-M
CSID:5286730, http://www.chemspider.com/Chemical-Structure.5286730.html (accessed 11:45, May 14, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.93 (Adapted Stein & Brown method) Melting Pt (deg C): 182.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-009 (Modified Grain method) Subcooled liquid VP: 2.07E-007 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): 204.6 log Kow used: 2.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 156.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.703E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.19 (KowWin est) Log Kaw used: -9.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7650 Biowin2 (Non-Linear Model) : 0.9098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3454 (weeks-months) Biowin4 (Primary Survey Model) : 3.6514 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0724 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0040 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): 2.76E-005 Pa (2.07E-007 mm Hg) Log Koa (Koawin est ): 11.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.109 Octanol/air (Koa) model: 0.162 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.797 Mackay model : 0.897 Octanol/air (Koa) model: 0.928 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.2433 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.963 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.847 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 802 Log Koc: 2.904 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 = 0.985 (BCF = 9.671) log Kow used: 2.19 (estimated) Volatilization from Water: Henry LC: 5.75E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.717E+008 hours (7.153E+006 days) Half-Life from Model Lake : 1.873E+009 hours (7.804E+007 days) Removal In Wastewater Treatment: Total removal: 2.46 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.37 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 0.000323 1.93 1000 Water 19.9 900 1000 Soil 80 1.8e+003 1000 Sediment 0.0983 8.1e+003 0 Persistence Time: 1.51e+003 hr
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