Try beta.chemspider
3-Hydroxy-1-methoxy-9,10-dioxo-9,10-dihydro-2-anthracenecarbaldehyde
COc1c(c(cc2c1C(=O)c3ccccc3C2=O)O)C=O
InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3
IPDMWUNUULAXLU-UHFFFAOYSA-N
CSID:2843, http://www.chemspider.com/Chemical-Structure.2843.html (accessed 12:31, Apr 24, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.09 (Adapted Stein & Brown method) Melting Pt (deg C): 195.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-010 (Modified Grain method) Subcooled liquid VP: 3.61E-008 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): 5.305 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7399 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.088E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -11.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.040 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1592 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5510 (weeks-months) Biowin4 (Primary Survey Model) : 3.7095 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8203 Biowin6 (MITI Non-Linear Model): 0.7719 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1231 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): 4.81E-006 Pa (3.61E-008 mm Hg) Log Koa (Koawin est ): 15.040 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.623 Octanol/air (Koa) model: 269 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.1040 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.971 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 44.98 Log Koc: 1.653 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 = 1.108 (BCF = 12.83) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 6.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.602E+010 hours (6.675E+008 days) Half-Life from Model Lake : 1.748E+011 hours (7.282E+009 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 1.5e-005 3.94 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.736 8.1e+003 0 Persistence Time: 1.83e+003 hr
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