1,2,11,12-Tetrahydroxy-11,20-epoxypicras-3-en-16-one
CC1C2CC(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(C5O)O)C)C)O
InChI=1S/C20H28O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-13,15-17,21,23-25H,5-7H2,1-3H3
SYRCAVSNPCUQCQ-UHFFFAOYSA-N
CSID:247173, http://www.chemspider.com/Chemical-Structure.247173.html (accessed 15:55, Apr 20, 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) = -0.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.56 (Adapted Stein & Brown method) Melting Pt (deg C): 234.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-015 (Modified Grain method) Subcooled liquid VP: 5.1E-013 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): 9643 log Kow used: -0.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92209 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.448E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.44 (KowWin est) Log Kaw used: -13.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3176 Biowin2 (Non-Linear Model) : 0.0277 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3335 (weeks-months) Biowin4 (Primary Survey Model) : 3.4461 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7780 Biowin6 (MITI Non-Linear Model): 0.1045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2104 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): 6.8E-011 Pa (5.1E-013 mm Hg) Log Koa (Koawin est ): 13.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.41E+004 Octanol/air (Koa) model: 2.93 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.7906 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.788 Hrs 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 50.18 Log Koc: 1.701 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 = 0.500 (BCF = 3.162) log Kow used: -0.44 (estimated) Volatilization from Water: Henry LC: 7.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.535E+012 hours (6.395E+010 days) Half-Life from Model Lake : 1.674E+013 hours (6.977E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0157 0.455 1000 Water 49.3 900 1000 Soil 50.6 1.8e+003 1000 Sediment 0.0949 8.1e+003 0 Persistence Time: 764 hr
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