Try beta.chemspider
- 7 of 7 defined stereocentres
[(1R,3S,4S,4aS,5aS,9aS,10aR)-4-(Benzyloxy)-3,5a,9a-trimethoxydecahydro-1H-pyrano[3,4-b][1,4]benzodioxin-1-yl]methanol
CO[C@@H]1[C@H]([C@@H]2[C@@H]([C@H](O1)CO)O[C@]3(CCCC[C@@]3(O2)OC)OC)OCC4=CC=CC=C4
InChI=1S/C22H32O8/c1-24-20-19(27-14-15-9-5-4-6-10-15)18-17(16(13-23)28-20)29-21(25-2)11-7-8-12-22(21,26-3)30-18/h4-6,9-10,16-20,23H,7-8,11-14H2,1-3H3/t16-,17-,18+,19+,20+,21+,22+/m1/s1
URZGSABPILCRNV-DHGBTQKMSA-N
CSID:8773786, http://www.chemspider.com/Chemical-Structure.8773786.html (accessed 09:25, Apr 26, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.58 (Adapted Stein & Brown method) Melting Pt (deg C): 209.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-012 (Modified Grain method) Subcooled liquid VP: 2.93E-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): 200.5 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16549 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.970E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -18.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.9671 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9581 (months ) Biowin4 (Primary Survey Model) : 2.9946 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0669 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2622 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): 3.91E-008 Pa (2.93E-010 mm Hg) Log Koa (Koawin est ): 20.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 76.8 Octanol/air (Koa) model: 1.11E+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 = 108.4081 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.184 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 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 = 0.040 (BCF = 1.096) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 3.42E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.527E+017 hours (1.47E+016 days) Half-Life from Model Lake : 3.848E+018 hours (1.603E+017 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 1.14e-010 2.37 1000 Water 27.7 1.44e+003 1000 Soil 72.2 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.71e+003 hr
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