Try beta.chemspider
3,8,9-Trihydroxy-6-methyl-4,4,7-tris(3-methyl-2-buten-1-yl)-1(4H)-anthracenone
Cc1cc2cc3c(c(c2c(c1CC=C(C)C)O)O)C(=O)C=C(C3(CC=C(C)C)CC=C(C)C)O
InChI=1S/C30H36O4/c1-17(2)8-9-22-20(7)14-21-15-23-27(29(34)26(21)28(22)33)24(31)16-25(32)30(23,12-10-18(3)4)13-11-19(5)6/h8,10-11,14-16,32-34H,9,12-13H2,1-7H3
MONLTQLSGPIJEC-UHFFFAOYSA-N
CSID:10298386, http://www.chemspider.com/Chemical-Structure.10298386.html (accessed 15:11, May 23, 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) = 10.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.51 (Adapted Stein & Brown method) Melting Pt (deg C): 279.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-017 (Modified Grain method) Subcooled liquid VP: 6.6E-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): 9.611e-006 log Kow used: 10.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00019371 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.26E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.495E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.19 (KowWin est) Log Kaw used: -11.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8508 Biowin2 (Non-Linear Model) : 0.1653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0697 (months ) Biowin4 (Primary Survey Model) : 3.0793 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0550 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9998 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): 8.8E-013 Pa (6.6E-015 mm Hg) Log Koa (Koawin est ): 21.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.41E+006 Octanol/air (Koa) model: 1.12E+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 = 495.7186 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.535 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.175003 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.775 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 : 2.006E+006 Log Koc: 6.302 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 = 0.500 (BCF = 3.162) log Kow used: 10.19 (estimated) Volatilization from Water: Henry LC: 8.26E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.521E+010 hours (6.339E+008 days) Half-Life from Model Lake : 1.66E+011 hours (6.915E+009 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00154 0.151 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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