2-Hydroxy-5-nitrosobenzoic acid
c1cc(c(cc1N=O)C(=O)O)O
InChI=1S/C7H5NO4/c9-6-2-1-4(8-12)3-5(6)7(10)11/h1-3,9H,(H,10,11)
UNQLIDLZZNHURS-UHFFFAOYSA-N
CSID:2338440, http://www.chemspider.com/Chemical-Structure.2338440.html (accessed 16:26, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.44 (Adapted Stein & Brown method) Melting Pt (deg C): 120.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-005 (Modified Grain method) Subcooled liquid VP: 0.000238 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): 3770 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 953.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.546E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -8.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9607 Biowin2 (Non-Linear Model) : 0.9814 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9741 (weeks ) Biowin4 (Primary Survey Model) : 3.6541 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6808 Biowin6 (MITI Non-Linear Model): 0.7300 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8961 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): 0.0317 Pa (0.000238 mm Hg) Log Koa (Koawin est ): 10.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E-005 Octanol/air (Koa) model: 0.00519 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0034 Mackay model : 0.00751 Octanol/air (Koa) model: 0.293 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.1154 E-12 cm3/molecule-sec Half-Life = 1.503 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.039 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00545 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.53 Log Koc: 1.098 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: 2.11 (estimated) Volatilization from Water: Henry LC: 1.49E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.08E+006 hours (2.117E+005 days) Half-Life from Model Lake : 5.542E+007 hours (2.309E+006 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 0.00283 36.1 1000 Water 21.7 360 1000 Soil 78.3 720 1000 Sediment 0.0867 3.24e+003 0 Persistence Time: 721 hr
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