3,8,10,12-Tetrahydroxy-1-methyl-11-oxo-6,11-dihydro-2-tetracenecarboxylic acid
Cc1c2c(cc3c(c2O)C(=O)c4c(cc(cc4O)O)C3)cc(c1C(=O)O)O
InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)
BJSNGVYBQJIGRT-UHFFFAOYSA-N
CSID:113278, http://www.chemspider.com/Chemical-Structure.113278.html (accessed 09:32, Apr 18, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.12 (Adapted Stein & Brown method) Melting Pt (deg C): 275.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.86E-017 (Modified Grain method) Subcooled liquid VP: 5.15E-014 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): 0.05934 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.197E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -16.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3294 Biowin2 (Non-Linear Model) : 0.9897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5308 (weeks-months) Biowin4 (Primary Survey Model) : 3.3264 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3926 Biowin6 (MITI Non-Linear Model): 0.1039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1574 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): 6.87E-012 Pa (5.15E-014 mm Hg) Log Koa (Koawin est ): 21.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.37E+005 Octanol/air (Koa) model: 2.08E+009 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 = 358.0061 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.511 Min 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 : 2.388E+004 Log Koc: 4.378 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 = 0.750 (BCF = 5.623) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 3.98E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.816E+015 hours (1.173E+014 days) Half-Life from Model Lake : 3.072E+016 hours (1.28E+015 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 7.72e-005 0.717 1000 Water 7.43 900 1000 Soil 69.6 1.8e+003 1000 Sediment 23 8.1e+003 0 Persistence Time: 2.36e+003 hr
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