- Double-bond stereo
3-[(2Z)-2-Ethyl-2-buten-1-yl]-1,6,8-trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylic acid
CC/C(=C/C)/Cc1cc2c(c(c1C(=O)O)O)C(=O)c3c(cc(cc3O)O)C2=O
InChI=1S/C21H18O7/c1-3-9(4-2)5-10-6-12-17(19(25)15(10)21(27)28)20(26)16-13(18(12)24)7-11(22)8-14(16)23/h3,6-8,22-23,25H,4-5H2,1-2H3,(H,27,28)/b9-3-
SYTAMFWHVQWAKV-OQFOIZHKSA-N
CSID:4943384, http://www.chemspider.com/Chemical-Structure.4943384.html (accessed 10:59, Mar 29, 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) = 6.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.55 (Adapted Stein & Brown method) Melting Pt (deg C): 268.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-016 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 0.005069 log Kow used: 6.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030779 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 : 5.40E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.978E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.28 (KowWin est) Log Kaw used: -16.656 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1581 Biowin2 (Non-Linear Model) : 0.9167 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4914 (weeks-months) Biowin4 (Primary Survey Model) : 3.3099 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4051 Biowin6 (MITI Non-Linear Model): 0.0995 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0547 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): 1.91E-011 Pa (1.43E-013 mm Hg) Log Koa (Koawin est ): 22.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E+005 Octanol/air (Koa) model: 2.12E+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 = 290.0113 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.555 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 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 : 2500 Log Koc: 3.398 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 = 1.750 (BCF = 56.23) log Kow used: 6.28 (estimated) Volatilization from Water: Henry LC: 5.4E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.12E+015 hours (8.834E+013 days) Half-Life from Model Lake : 2.313E+016 hours (9.637E+014 days) Removal In Wastewater Treatment: Total removal: 93.04 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.27 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 2.33e-005 0.371 1000 Water 2.55 900 1000 Soil 45 1.8e+003 1000 Sediment 52.5 8.1e+003 0 Persistence Time: 3.65e+003 hr
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