Try beta.chemspider
2,3,6,8-Tetrahydroxy-1-methyl-9H-xanthen-9-one
CC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O
InChI=1S/C14H10O6/c1-5-11-10(4-8(17)13(5)18)20-9-3-6(15)2-7(16)12(9)14(11)19/h2-4,15-18H,1H3
YPBXGIBBOZOVPM-UHFFFAOYSA-N
CSID:8598880, http://www.chemspider.com/Chemical-Structure.8598880.html (accessed 14:06, May 4, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.93 (Adapted Stein & Brown method) Melting Pt (deg C): 205.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-011 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 8.614 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.126 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.252E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -17.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2736 Biowin2 (Non-Linear Model) : 0.9941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6632 (weeks-months) Biowin4 (Primary Survey Model) : 3.5972 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5323 Biowin6 (MITI Non-Linear Model): 0.3512 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2870 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): 2.13E-007 Pa (1.6E-009 mm Hg) Log Koa (Koawin est ): 21.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.1 Octanol/air (Koa) model: 3.4E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.6960 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.356E+004 Log Koc: 4.372 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 = 0.960 (BCF = 9.116) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 3.14E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.088E+016 hours (1.287E+015 days) Half-Life from Model Lake : 3.368E+017 hours (1.404E+016 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 1.77e-010 1.28 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.487 8.1e+003 0 Persistence Time: 1.81e+003 hr
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