1,3,8-Trihydroxy-6-methyl-9,10-anthraquinone
Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O CopyCopied
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 CopyCopied
RHMXXJGYXNZAPX-UHFFFAOYSA-N CopyCopied
CSID:3107, http://www.chemspider.com/Chemical-Structure.3107.html (accessed 13:29, Jul 16, 2018) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.69 (Adapted Stein & Brown method) Melting Pt (deg C): 203.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-012 (Modified Grain method) MP (exp database): 257 deg C Subcooled liquid VP: 2.28E-009 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): 2.042 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.165E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -12.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0346 Biowin2 (Non-Linear Model) : 0.8275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6513 (weeks-months) Biowin4 (Primary Survey Model) : 3.4639 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4107 Biowin6 (MITI Non-Linear Model): 0.2049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4590 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): 3.04E-007 Pa (2.28E-009 mm Hg) Log Koa (Koawin est ): 16.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87 Octanol/air (Koa) model: 9.82E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.5560 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1332 Log Koc: 3.124 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 = 1.544 (BCF = 34.99) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 6.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.537E+011 hours (6.406E+009 days) Half-Life from Model Lake : 1.677E+012 hours (6.989E+010 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 0.000105 1.28 1000 Water 10.9 900 1000 Soil 86.4 1.8e+003 1000 Sediment 2.64 8.1e+003 0 Persistence Time: 1.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight