Try beta.chemspider
Methyl 2-ethyl-4,5,7-trihydroxy-6,11-dioxo-3,4,6,11-tetrahydro-1-tetracenecarboxylate
CCC1=C(c2cc3c(c(c2C(C1)O)O)C(=O)c4c(cccc4O)C3=O)C(=O)OC
InChI=1S/C22H18O7/c1-3-9-7-14(24)17-11(15(9)22(28)29-2)8-12-18(21(17)27)20(26)16-10(19(12)25)5-4-6-13(16)23/h4-6,8,14,23-24,27H,3,7H2,1-2H3
CUNGDCZBOVHVRQ-UHFFFAOYSA-N
CSID:112108, http://www.chemspider.com/Chemical-Structure.112108.html (accessed 09:49, Apr 26, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.52 (Adapted Stein & Brown method) Melting Pt (deg C): 256.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-016 (Modified Grain method) Subcooled liquid VP: 2.19E-013 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): 0.26 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.289E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -16.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.783 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1380 Biowin2 (Non-Linear Model) : 0.9712 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6956 (weeks-months) Biowin4 (Primary Survey Model) : 3.6721 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5007 Biowin6 (MITI Non-Linear Model): 0.2112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0834 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): 2.92E-011 Pa (2.19E-013 mm Hg) Log Koa (Koawin est ): 20.783 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+005 Octanol/air (Koa) model: 1.49E+008 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 = 77.0327 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.666 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 439.8 Log Koc: 2.643 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.144 (BCF = 139.3) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 2.43E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.785E+014 hours (1.994E+013 days) Half-Life from Model Lake : 5.22E+015 hours (2.175E+014 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.000111 0.284 1000 Water 9.15 900 1000 Soil 78 1.8e+003 1000 Sediment 12.9 8.1e+003 0 Persistence Time: 2.09e+003 hr
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