Try beta.chemspider
1,3,7-Trihydroxy-2-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one
CC(=CCc1c(cc2c(c1O)c(=O)c3cc(ccc3o2)O)O)C
InChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-15-16(17(11)21)18(22)12-7-10(19)4-6-14(12)23-15/h3-4,6-8,19-21H,5H2,1-2H3
FLWKTILHZPCXDW-UHFFFAOYSA-N
CSID:4593088, http://www.chemspider.com/Chemical-Structure.4593088.html (accessed 04:28, Apr 26, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.91 (Adapted Stein & Brown method) Melting Pt (deg C): 211.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.52E-012 (Modified Grain method) Subcooled liquid VP: 7.15E-010 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): 0.05785 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6547 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.73E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.342E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -13.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.930 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1397 Biowin2 (Non-Linear Model) : 0.9752 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5227 (weeks-months) Biowin4 (Primary Survey Model) : 3.5026 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2728 Biowin6 (MITI Non-Linear Model): 0.0797 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1282 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): 9.53E-008 Pa (7.15E-010 mm Hg) Log Koa (Koawin est ): 18.930 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.5 Octanol/air (Koa) model: 2.09E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.5260 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.691 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.448E+005 Log Koc: 5.161 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 = 2.720 (BCF = 524.7) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 9.73E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.063E+012 hours (4.431E+010 days) Half-Life from Model Lake : 1.16E+013 hours (4.834E+011 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 8.2e-006 0.372 1000 Water 5.29 900 1000 Soil 58.9 1.8e+003 1000 Sediment 35.8 8.1e+003 0 Persistence Time: 2.79e+003 hr
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