Try beta.chemspider
2,6-Diacetyl-1,7,9-trihydroxy-4a-methoxy-8,9b-dimethyl-4a,9b-dihydrodibenzo[b,d]furan-3(4H)-one
Cc1c(c(c2c(c1O)C3(C(=C(C(=O)CC3(O2)OC)C(=O)C)O)C)C(=O)C)O
InChI=1S/C19H20O8/c1-7-14(23)12(9(3)21)16-13(15(7)24)18(4)17(25)11(8(2)20)10(22)6-19(18,26-5)27-16/h23-25H,6H2,1-5H3
HCSONWDCGXFSJK-UHFFFAOYSA-N
CSID:285540, http://www.chemspider.com/Chemical-Structure.285540.html (accessed 10:00, Apr 30, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.14 (Adapted Stein & Brown method) Melting Pt (deg C): 238.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-014 (Modified Grain method) Subcooled liquid VP: 3.47E-012 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): 893.8 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 726.92 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 : 1.99E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.419E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -22.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.570 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4506 Biowin2 (Non-Linear Model) : 0.0081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0069 (months ) Biowin4 (Primary Survey Model) : 3.1389 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6300 Biowin6 (MITI Non-Linear Model): 0.2274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6032 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): 4.63E-010 Pa (3.47E-012 mm Hg) Log Koa (Koawin est ): 23.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.48E+003 Octanol/air (Koa) model: 9.12E+010 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 = 293.3086 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.256 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.472500 E-17 cm3/molecule-sec Half-Life = 2.425 Days (at 7E11 mol/cm3) Half-Life = 58.209 Hrs 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 : 20.72 Log Koc: 1.316 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 = -0.854 (BCF = 0.1401) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 1.99E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.708E+020 hours (2.378E+019 days) Half-Life from Model Lake : 6.227E+021 hours (2.594E+020 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 7.45e-012 0.862 1000 Water 35 1.44e+003 1000 Soil 64.9 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.48e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight