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4-Formyl-3-hydroxy-2-naphthoic acid
c1ccc2c(c1)cc(c(c2C=O)O)C(=O)O
InChI=1S/C12H8O4/c13-6-10-8-4-2-1-3-7(8)5-9(11(10)14)12(15)16/h1-6,14H,(H,15,16)
LPRBZICETYEWOZ-UHFFFAOYSA-N
CSID:787318, http://www.chemspider.com/Chemical-Structure.787318.html (accessed 16:20, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.68 (Adapted Stein & Brown method) Melting Pt (deg C): 173.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-008 (Modified Grain method) Subcooled liquid VP: 6.74E-007 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): 62.18 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.864 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-012 atm-m3/mole Group Method: 2.03E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.012E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -9.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.759 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2219 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8880 (weeks ) Biowin4 (Primary Survey Model) : 3.7799 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9626 Biowin6 (MITI Non-Linear Model): 0.9284 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8278 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): 8.99E-005 Pa (6.74E-007 mm Hg) Log Koa (Koawin est ): 13.759 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0334 Octanol/air (Koa) model: 14.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.547 Mackay model : 0.728 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.1624 E-12 cm3/molecule-sec Half-Life = 0.394 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.725 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.637 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 54.75 Log Koc: 1.738 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: 3.91 (estimated) Volatilization from Water: Henry LC: 3.46E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.488E+008 hours (1.037E+007 days) Half-Life from Model Lake : 2.714E+009 hours (1.131E+008 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.000152 9.45 1000 Water 15.7 360 1000 Soil 82.6 720 1000 Sediment 1.65 3.24e+003 0 Persistence Time: 794 hr
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