- 3 of 3 defined stereocentres
(5R,6S,7S)-5-(1,3-Benzodioxol-5-yl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxole
O1c2c(OC1)cc3c(c2)C[C@@H]([C@H]([C@@H]3c5ccc4OCOc4c5)COC)COC
InChI=1S/C22H24O6/c1-23-9-15-5-14-7-20-21(28-12-27-20)8-16(14)22(17(15)10-24-2)13-3-4-18-19(6-13)26-11-25-18/h3-4,6-8,15,17,22H,5,9-12H2,1-2H3/t15-,17-,22-/m1/s1
XNZRAIUXPDCEOA-ZDPZECHZSA-N
CSID:9935477, http://www.chemspider.com/Chemical-Structure.9935477.html (accessed 08:44, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.56 (Adapted Stein & Brown method) Melting Pt (deg C): 191.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.7E-009 (Modified Grain method) Subcooled liquid VP: 3.19E-007 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): 188 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 138.4 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 : 1.70E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.538E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -9.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9315 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0962 (months ) Biowin4 (Primary Survey Model) : 3.1830 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0984 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1550 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): 4.25E-005 Pa (3.19E-007 mm Hg) Log Koa (Koawin est ): 10.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0705 Octanol/air (Koa) model: 0.0117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.718 Mackay model : 0.849 Octanol/air (Koa) model: 0.483 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 315.7184 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.392 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): 0.784 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.474 (BCF = 2.977) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 1.7E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.762E+007 hours (2.817E+006 days) Half-Life from Model Lake : 7.376E+008 hours (3.073E+007 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 0.000687 0.633 1000 Water 34.3 1.44e+003 1000 Soil 65.6 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.48e+003 hr
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