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5-Methoxy-2-nitrosophenolate
COc1ccc(c(c1)[O-])N=O
InChI=1S/C7H7NO3/c1-11-5-2-3-6(8-10)7(9)4-5/h2-4,9H,1H3/p-1
RNBFLAJNUZQUIK-UHFFFAOYSA-M
CSID:471506, http://www.chemspider.com/Chemical-Structure.471506.html (accessed 10:37, Apr 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 237.11 (Adapted Stein & Brown method) Melting Pt (deg C): 63.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00993 (Modified Grain method) Subcooled liquid VP: 0.0228 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): 1.571e+004 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7610.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.274E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -7.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9224 Biowin2 (Non-Linear Model) : 0.9819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8590 (weeks ) Biowin4 (Primary Survey Model) : 3.7436 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5411 Biowin6 (MITI Non-Linear Model): 0.5734 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7290 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.04 Pa (0.0228 mm Hg) Log Koa (Koawin est ): 9.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87E-007 Octanol/air (Koa) model: 0.000499 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.56E-005 Mackay model : 7.89E-005 Octanol/air (Koa) model: 0.0384 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.2433 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.664 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.73E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 101.8 Log Koc: 2.008 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 = 0.427 (BCF = 2.674) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 3.47E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.088E+006 hours (8.7E+004 days) Half-Life from Model Lake : 2.278E+007 hours (9.491E+005 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.00699 1.33 1000 Water 30 360 1000 Soil 69.9 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 630 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 237.11 (Adapted Stein & Brown method) Melting Pt (deg C): 63.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00993 (Modified Grain method) Subcooled liquid VP: 0.0228 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): 1.571e+004 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7610.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.274E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -7.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9224 Biowin2 (Non-Linear Model) : 0.9819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8590 (weeks ) Biowin4 (Primary Survey Model) : 3.7436 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5411 Biowin6 (MITI Non-Linear Model): 0.5734 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7290 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.04 Pa (0.0228 mm Hg) Log Koa (Koawin est ): 9.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87E-007 Octanol/air (Koa) model: 0.000499 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.56E-005 Mackay model : 7.89E-005 Octanol/air (Koa) model: 0.0384 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.2433 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.664 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.73E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 101.8 Log Koc: 2.008 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 = 0.427 (BCF = 2.674) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 3.47E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.088E+006 hours (8.7E+004 days) Half-Life from Model Lake : 2.278E+007 hours (9.491E+005 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.00699 1.33 1000 Water 30 360 1000 Soil 69.9 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 630 hr
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