Try beta.chemspider
4-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-2-naphthoic acid
c1cc(c(cc1c2cc(cc3c2cc(c(c3)O)O)C(=O)O)O)O
InChI=1S/C17H12O6/c18-13-2-1-8(5-14(13)19)11-4-10(17(22)23)3-9-6-15(20)16(21)7-12(9)11/h1-7,18-21H,(H,22,23)
ZSKDVJYWOHBGNI-UHFFFAOYSA-N
CSID:169388, http://www.chemspider.com/Chemical-Structure.169388.html (accessed 12:17, Apr 24, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.41 (Adapted Stein & Brown method) Melting Pt (deg C): 248.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-014 (Modified Grain method) Subcooled liquid VP: 2.9E-012 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): 133.7 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.355 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.53E-026 atm-m3/mole Group Method: 5.73E-026 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.319E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -23.409 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2390 Biowin2 (Non-Linear Model) : 0.9904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8225 (weeks ) Biowin4 (Primary Survey Model) : 3.5637 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4745 Biowin6 (MITI Non-Linear Model): 0.2227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7565 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.87E-010 Pa (2.9E-012 mm Hg) Log Koa (Koawin est ): 26.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76E+003 Octanol/air (Koa) model: 4.89E+013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.9304 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.980 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.449E+004 Log Koc: 4.648 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: 2.89 (estimated) Volatilization from Water: Henry LC: 5.73E-026 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.806E+022 hours (7.524E+020 days) Half-Life from Model Lake : 1.97E+023 hours (8.207E+021 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 5.17e-013 1.96 1000 Water 17.1 360 1000 Soil 82.6 720 1000 Sediment 0.234 3.24e+003 0 Persistence Time: 771 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight