Try beta.chemspider
3,5-Dihydroxy-4-methylbenzoic acid
Cc1c(cc(cc1O)C(=O)O)O
InChI=1S/C8H8O4/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3,9-10H,1H3,(H,11,12)
KMRRXSZDSGYLCD-UHFFFAOYSA-N
CSID:2029483, http://www.chemspider.com/Chemical-Structure.2029483.html (accessed 23:23, Apr 23, 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): 350.20 (Adapted Stein & Brown method) Melting Pt (deg C): 138.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.68E-007 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 1.348e+004 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-015 atm-m3/mole Group Method: 7.39E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.261E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -13.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1306 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9534 (weeks ) Biowin4 (Primary Survey Model) : 3.6237 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7752 Biowin6 (MITI Non-Linear Model): 0.8376 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7005 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): 0.00143 Pa (1.07E-005 mm Hg) Log Koa (Koawin est ): 14.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0021 Octanol/air (Koa) model: 133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0706 Mackay model : 0.144 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.4382 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.670 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 64.16 Log Koc: 1.807 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: 1.46 (estimated) Volatilization from Water: Henry LC: 7.39E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.027E+012 hours (4.281E+010 days) Half-Life from Model Lake : 1.121E+013 hours (4.67E+011 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 1.69e-008 1.34 1000 Water 29.6 360 1000 Soil 70.3 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 648 hr
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