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2-Methyl-4-nitrosophenolate
Cc1cc(ccc1[O-])N=O
InChI=1S/C7H7NO2/c1-5-4-6(8-10)2-3-7(5)9/h2-4,9H,1H3/p-1
PMTVEXBJLIRTEJ-UHFFFAOYSA-M
CSID:2638583, http://www.chemspider.com/Chemical-Structure.2638583.html (accessed 11:41, May 4, 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) = 1.93 Log Kow (Exper. database match) = 1.71 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.77 (Adapted Stein & Brown method) Melting Pt (deg C): 49.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0391 (Modified Grain method) Subcooled liquid VP: 0.0656 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): 1.134e+004 log Kow used: 1.71 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4320.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.47E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.222E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (exp database) Log Kaw used: -6.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8527 Biowin2 (Non-Linear Model) : 0.9274 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8776 (weeks ) Biowin4 (Primary Survey Model) : 3.6210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4345 Biowin6 (MITI Non-Linear Model): 0.4311 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2587 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): 8.75 Pa (0.0656 mm Hg) Log Koa (Koawin est ): 8.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.43E-007 Octanol/air (Koa) model: 4.76E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.24E-005 Mackay model : 2.74E-005 Octanol/air (Koa) model: 0.0038 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.5912 E-12 cm3/molecule-sec Half-Life = 0.473 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.682 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.99E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 231.7 Log Koc: 2.365 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 = 0.617 (BCF = 4.137) log Kow used: 1.71 (expkow database) Volatilization from Water: Henry LC: 6.47E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.06E+005 hours (4416 days) Half-Life from Model Lake : 1.156E+006 hours (4.817E+004 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.117 11.4 1000 Water 27.2 360 1000 Soil 72.6 720 1000 Sediment 0.0738 3.24e+003 0 Persistence Time: 634 hr
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