- 4 of 4 defined stereocentres
5-[(1S,3aR,4S,6aR)-4-(3,4,5-Trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole
COc1cc(cc(c1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)c4ccc5c(c4)OCO5
InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21+/m0/s1
ONDWGDNAFRAXCN-VUEDXXQZSA-N
CSID:109346, http://www.chemspider.com/Chemical-Structure.109346.html (accessed 14:21, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.05 (Adapted Stein & Brown method) Melting Pt (deg C): 204.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.9E-010 (Modified Grain method) Subcooled liquid VP: 7.78E-008 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): 154 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.158 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.387E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -11.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4368 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1052 (months ) Biowin4 (Primary Survey Model) : 3.4624 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2354 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5176 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): 1.04E-005 Pa (7.78E-008 mm Hg) Log Koa (Koawin est ): 12.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.289 Octanol/air (Koa) model: 1.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.913 Mackay model : 0.959 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 512.2811 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.033 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 42.49 Log Koc: 1.628 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 = 0.468 (BCF = 2.941) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 1.45E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.08E+009 hours (3.367E+008 days) Half-Life from Model Lake : 8.814E+010 hours (3.673E+009 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 2.15e-005 0.426 1000 Water 34.2 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.5e+003 hr
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