- 3 of 3 defined stereocentres
(5R,5aR,8aR)-5-(4-Hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3C[C@@H]5[C@@H]2C(=O)OC5)OCO4
InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1
RFDMNXDDRXVJTM-RQUSPXKASA-N
CSID:141208, http://www.chemspider.com/Chemical-Structure.141208.html (accessed 17:48, Dec 3, 2023)
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) = -0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.63 (Adapted Stein & Brown method) Melting Pt (deg C): 224.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.5E-012 (Modified Grain method) Subcooled liquid VP: 7.47E-010 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): 7356 log Kow used: -0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 259.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.792E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.34 (KowWin est) Log Kaw used: -14.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0118 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2114 (months ) Biowin4 (Primary Survey Model) : 3.6449 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5933 Biowin6 (MITI Non-Linear Model): 0.2822 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4603 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): 9.96E-008 Pa (7.47E-010 mm Hg) Log Koa (Koawin est ): 13.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.1 Octanol/air (Koa) model: 19.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.5912 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.607 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8201 Log Koc: 3.914 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: -0.34 (estimated) Volatilization from Water: Henry LC: 1.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.982E+012 hours (3.326E+011 days) Half-Life from Model Lake : 8.708E+013 hours (3.628E+012 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 2.94e-006 1.21 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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