- 3 of 3 defined stereocentres
Methyl (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenecarboxylate
CC[C@]1(C[C@@H](c2c(c(c3c(c2O)C(=O)c4c(cccc4O)C3=O)O)[C@H]1C(=O)OC)O)O
InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1
PYFOXRACBORDCT-GOSXWKPOSA-N
CSID:89628, http://www.chemspider.com/Chemical-Structure.89628.html (accessed 03:53, Apr 19, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.26 (Adapted Stein & Brown method) Melting Pt (deg C): 283.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-018 (Modified Grain method) Subcooled liquid VP: 7.29E-016 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): 0.2593 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 479.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Benzyl Alcohols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.196E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -17.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1083 Biowin2 (Non-Linear Model) : 0.9425 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3899 (weeks-months) Biowin4 (Primary Survey Model) : 3.4407 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5134 Biowin6 (MITI Non-Linear Model): 0.2192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3229 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): 9.72E-014 Pa (7.29E-016 mm Hg) Log Koa (Koawin est ): 21.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E+007 Octanol/air (Koa) model: 1.38E+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 = 57.6109 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.228 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 : 34.3 Log Koc: 1.535 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.528E-003 L/mol-sec Kb Half-Life at pH 8: 2.305 years Kb Half-Life at pH 7: 23.051 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.494 (BCF = 31.21) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 3.79E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.197E+016 hours (1.332E+015 days) Half-Life from Model Lake : 3.488E+017 hours (1.453E+016 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.00068 4.46 1000 Water 11 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.26 8.1e+003 0 Persistence Time: 1.88e+003 hr
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