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2,5-Dihydroxybenzoic acid
c1cc(c(cc1O)C(=O)O)O
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
WXTMDXOMEHJXQO-UHFFFAOYSA-N
CSID:3350, http://www.chemspider.com/Chemical-Structure.3350.html (accessed 08:42, Nov 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) = 1.76 Log Kow (Exper. database match) = 1.74 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.41 (Adapted Stein & Brown method) Melting Pt (deg C): 128.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-007 (Modified Grain method) MP (exp database): 199.5 deg C Subcooled liquid VP: 2.26E-005 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): 9034 log Kow used: 1.74 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2381.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-012 atm-m3/mole Group Method: 6.89E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.340E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (exp database) Log Kaw used: -10.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.958 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0827 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0592 (weeks ) Biowin4 (Primary Survey Model) : 3.7125 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7837 Biowin6 (MITI Non-Linear Model): 0.8651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9768 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): 0.00301 Pa (2.26E-005 mm Hg) Log Koa (Koawin est ): 11.958 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000996 Octanol/air (Koa) model: 0.223 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0347 Mackay model : 0.0738 Octanol/air (Koa) model: 0.947 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2953 E-12 cm3/molecule-sec Half-Life = 1.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.808 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0542 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.81 Log Koc: 1.589 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: 1.74 (expkow database) Volatilization from Water: Henry LC: 1.48E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.911E+008 hours (2.046E+007 days) Half-Life from Model Lake : 5.358E+009 hours (2.232E+008 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 3.75e-005 27.6 1000 Water 26 360 1000 Soil 74 720 1000 Sediment 0.072 3.24e+003 0 Persistence Time: 680 hr
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