Try beta.chemspider
- 2 of 2 defined stereocentres
[(1R,2R)-7-Acetyl-8-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-4-oxo-1,2,3,4-tetrahydrodibenzo[b,d]furan-2-yl]methyl acetate
CC(=O)C1=C(C=C2C(=C1)OC3=C2[C@H]([C@@H](CC3=O)COC(=O)C)C4=CC(=C(C=C4)O)OC)O
InChI=1S/C24H22O8/c1-11(25)15-9-20-16(8-18(15)28)23-22(13-4-5-17(27)21(7-13)30-3)14(10-31-12(2)26)6-19(29)24(23)32-20/h4-5,7-9,14,22,27-28H,6,10H2,1-3H3/t14-,22-/m0/s1
XSBCKPPMOUVNFT-FPTDNZKUSA-N
CSID:8631204, http://www.chemspider.com/Chemical-Structure.8631204.html (accessed 13:56, May 14, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.39 (Adapted Stein & Brown method) Melting Pt (deg C): 259.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-015 (Modified Grain method) Subcooled liquid VP: 5.88E-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): 3.719 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 169.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.497E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -17.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1449 Biowin2 (Non-Linear Model) : 0.9900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3053 (weeks-months) Biowin4 (Primary Survey Model) : 3.4877 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4248 Biowin6 (MITI Non-Linear Model): 0.0944 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2882 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): 7.84E-011 Pa (5.88E-013 mm Hg) Log Koa (Koawin est ): 20.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83E+004 Octanol/air (Koa) model: 1.68E+008 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 = 135.9773 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.944 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 : 1.824E+004 Log Koc: 4.261 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.778E-002 L/mol-sec Kb Half-Life at pH 8: 118.354 days Kb Half-Life at pH 7: 3.240 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.395 (BCF = 24.85) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 2.31E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.307E+015 hours (2.211E+014 days) Half-Life from Model Lake : 5.79E+016 hours (2.412E+015 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 4.52e-006 1.89 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.69 8.1e+003 0 Persistence Time: 1.87e+003 hr
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