- 2 of 2 defined stereocentres
(1S,17S)-3,7,9-Trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0~2,15~.0~4,13~.0~6,11~]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione
C[C@]12CCC[C@H](O1)c3c(cc4c(c3O)C(=O)c5c(cc(cc5O)O)C4=O)O2
InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1
RYFFZJHGQCKWMV-YUNKPMOVSA-N
CSID:553843, http://www.chemspider.com/Chemical-Structure.553843.html (accessed 12:51, Mar 29, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.07 (Adapted Stein & Brown method) Melting Pt (deg C): 243.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-014 (Modified Grain method) Subcooled liquid VP: 6.36E-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): 0.04642 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65221 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.850E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -16.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5339 Biowin2 (Non-Linear Model) : 0.0354 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2304 (months ) Biowin4 (Primary Survey Model) : 3.3049 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3833 Biowin6 (MITI Non-Linear Model): 0.1182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8118 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): 8.48E-010 Pa (6.36E-012 mm Hg) Log Koa (Koawin est ): 22.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E+003 Octanol/air (Koa) model: 4.31E+009 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 = 222.2988 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1048 Log Koc: 3.020 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 = 2.503 (BCF = 318.4) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 2.48E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.531E+015 hours (1.888E+014 days) Half-Life from Model Lake : 4.943E+016 hours (2.06E+015 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 2e-007 1.15 1000 Water 5.12 1.44e+003 1000 Soil 68.3 2.88e+003 1000 Sediment 26.6 1.3e+004 0 Persistence Time: 3.85e+003 hr
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