Try beta.chemspider
- 3 of 3 defined stereocentres
(5aR,8aR,9R)-9-(3,4-Dihydroxy-5-methoxyphenyl)-5a,6,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxole-5,8-dione
COc1cc(cc(c1O)O)[C@@H]2c3cc4c(cc3C(=O)[C@@H]5[C@@H]2C(=O)OC5)OCO4
InChI=1S/C20H16O8/c1-25-15-3-8(2-12(21)19(15)23)16-9-4-13-14(28-7-27-13)5-10(9)18(22)11-6-26-20(24)17(11)16/h2-5,11,16-17,21,23H,6-7H2,1H3/t11-,16+,17-/m0/s1
LAOYXEVHXSQMQD-JECHBYEQSA-N
CSID:411911, http://www.chemspider.com/Chemical-Structure.411911.html (accessed 05:16, May 12, 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) = -1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.55 (Adapted Stein & Brown method) Melting Pt (deg C): 244.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-014 (Modified Grain method) Subcooled liquid VP: 5.36E-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): 2.965e+004 log Kow used: -1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68436 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.813E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.05 (KowWin est) Log Kaw used: -19.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9478 Biowin2 (Non-Linear Model) : 0.9903 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3783 (weeks-months) Biowin4 (Primary Survey Model) : 3.6539 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6354 Biowin6 (MITI Non-Linear Model): 0.3041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1725 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): 7.15E-010 Pa (5.36E-012 mm Hg) Log Koa (Koawin est ): 18.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.2E+003 Octanol/air (Koa) model: 1.7E+006 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 = 212.6688 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 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 : 405 Log Koc: 2.607 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: -1.05 (estimated) Volatilization from Water: Henry LC: 3.15E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.649E+018 hours (1.52E+017 days) Half-Life from Model Lake : 3.98E+019 hours (1.658E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.2e-009 1.21 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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