- 9 of 9 defined stereocentres
(1S,4aS,7R,7aR)-4,7-Dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl beta-D-glucopyranoside
C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI=1S/C16H26O7/c1-7-3-4-9-8(2)6-21-15(11(7)9)23-16-14(20)13(19)12(18)10(5-17)22-16/h6-7,9-20H,3-5H2,1-2H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1
UKWQRDBDDIGHEQ-XLOWEYQUSA-N
CSID:391573, http://www.chemspider.com/Chemical-Structure.391573.html (accessed 07:47, Apr 19, 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) = 0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.74 (Adapted Stein & Brown method) Melting Pt (deg C): 202.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.11E-013 (Modified Grain method) Subcooled liquid VP: 6.12E-011 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): 6130 log Kow used: 0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 2.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.751E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.14 (KowWin est) Log Kaw used: -13.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1831 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0829 (weeks ) Biowin4 (Primary Survey Model) : 3.8597 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5861 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5037 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.16E-009 Pa (6.12E-011 mm Hg) Log Koa (Koawin est ): 13.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 368 Octanol/air (Koa) model: 3.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.9186 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.669 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.968750 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min 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 = 0.500 (BCF = 3.162) log Kow used: 0.14 (estimated) Volatilization from Water: Henry LC: 2.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.453E+011 hours (1.855E+010 days) Half-Life from Model Lake : 4.857E+012 hours (2.024E+011 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 0.00106 0.478 1000 Water 38.4 360 1000 Soil 61.5 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 578 hr
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