Try beta.chemspider
3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl beta-alaninate
CC(=O)C1(Cc2c(c(c3c(c2O)C(=O)c4cccc(c4C3=O)OC)O)C(C1)OC(=O)CCN)O
InChI=1S/C24H23NO9/c1-10(26)24(32)8-12-17(14(9-24)34-15(27)6-7-25)23(31)19-18(21(12)29)20(28)11-4-3-5-13(33-2)16(11)22(19)30/h3-5,14,29,31-32H,6-9,25H2,1-2H3
FWLNOSFASRNSHR-UHFFFAOYSA-N
CSID:378923, http://www.chemspider.com/Chemical-Structure.378923.html (accessed 14:35, May 22, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.78 (Adapted Stein & Brown method) Melting Pt (deg C): 291.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-018 (Modified Grain method) Subcooled liquid VP: 9.53E-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): 15.27 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1219.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.207E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -20.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1068 Biowin2 (Non-Linear Model) : 0.9566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0266 (months ) Biowin4 (Primary Survey Model) : 3.3105 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5156 Biowin6 (MITI Non-Linear Model): 0.1157 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5874 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): 1.27E-013 Pa (9.53E-016 mm Hg) Log Koa (Koawin est ): 23.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E+007 Octanol/air (Koa) model: 3.17E+010 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 = 79.9562 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.605 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 : 1167 Log Koc: 3.067 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.969E-002 L/mol-sec Kb Half-Life at pH 8: 270.198 days Kb Half-Life at pH 7: 7.398 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.574 (BCF = 3.746) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 1.04E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.22E+019 hours (5.082E+017 days) Half-Life from Model Lake : 1.331E+020 hours (5.544E+018 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 1.12e-006 3.21 1000 Water 12.3 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.171 1.3e+004 0 Persistence Time: 2.54e+003 hr
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