1-(3-Acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-9,10-anthraquinone
Cc1cc(c2c(c1c3c(cc(c(c3O)C(=O)C)OC)O)C(=O)c4cccc(c4C2=O)O)O
InChI=1S/C24H18O8/c1-9-7-13(27)20-21(22(29)11-5-4-6-12(26)18(11)24(20)31)16(9)19-14(28)8-15(32-3)17(10(2)25)23(19)30/h4-8,26-28,30H,1-3H3
DUENHQWYLVQDQK-UHFFFAOYSA-N
CSID:391095, http://www.chemspider.com/Chemical-Structure.391095.html (accessed 05:52, Sep 23, 2023)
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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.28 (Adapted Stein & Brown method) Melting Pt (deg C): 297.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-018 (Modified Grain method) Subcooled liquid VP: 1.82E-015 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): 0.005819 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28573 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.631E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -18.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2110 Biowin2 (Non-Linear Model) : 0.8745 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2643 (weeks-months) Biowin4 (Primary Survey Model) : 3.3217 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3085 Biowin6 (MITI Non-Linear Model): 0.0359 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8468 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): 2.43E-013 Pa (1.82E-015 mm Hg) Log Koa (Koawin est ): 24.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+007 Octanol/air (Koa) model: 5.98E+011 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 = 201.6276 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 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 : 3.242E+005 Log Koc: 5.511 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 = 2.947 (BCF = 885.3) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 6.79E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.797E+017 hours (7.488E+015 days) Half-Life from Model Lake : 1.961E+018 hours (8.169E+016 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 3.17e-005 1.27 1000 Water 3.88 900 1000 Soil 51.8 1.8e+003 1000 Sediment 44.3 8.1e+003 0 Persistence Time: 3.17e+003 hr
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