Try beta.chemspider
4-[(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)sulfanyl]butanoic acid
c1cc(c2c(c1O)C(=O)C=C(C2=O)SCCCC(=O)O)O
InChI=1S/C14H12O6S/c15-7-3-4-8(16)13-12(7)9(17)6-10(14(13)20)21-5-1-2-11(18)19/h3-4,6,15-16H,1-2,5H2,(H,18,19)
RJYPIIBXSRYYPP-UHFFFAOYSA-N
CSID:4437744, http://www.chemspider.com/Chemical-Structure.4437744.html (accessed 23:06, Apr 25, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.48 (Adapted Stein & Brown method) Melting Pt (deg C): 224.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.51E-013 (Modified Grain method) Subcooled liquid VP: 1.03E-010 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): 320.8 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38382 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.497E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -15.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9187 Biowin2 (Non-Linear Model) : 0.5461 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9503 (weeks ) Biowin4 (Primary Survey Model) : 3.8234 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5109 Biowin6 (MITI Non-Linear Model): 0.2613 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2141 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): 1.37E-008 Pa (1.03E-010 mm Hg) Log Koa (Koawin est ): 18.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 218 Octanol/air (Koa) model: 3.31E+005 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 = 33.1965 E-12 cm3/molecule-sec Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.866 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 44.47 Log Koc: 1.648 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: 2.94 (estimated) Volatilization from Water: Henry LC: 1.58E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.507E+013 hours (2.711E+012 days) Half-Life from Model Lake : 7.098E+014 hours (2.958E+013 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 3.56e-006 7.37 1000 Water 17 360 1000 Soil 82.7 720 1000 Sediment 0.254 3.24e+003 0 Persistence Time: 773 hr
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