Try beta.chemspider
- 7 of 7 defined stereocentres
(1R,2R)-2-(2-Hydroxyethyl)-3,4-bis(hydroxymethyl)-3-cyclopenten-1-yl beta-D-allopyranoside
C1[C@H]([C@@H](C(=C1CO)CO)CCO)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O
InChI=1S/C15H26O9/c16-2-1-8-9(5-18)7(4-17)3-10(8)23-15-14(22)13(21)12(20)11(6-19)24-15/h8,10-22H,1-6H2/t8-,10-,11-,12-,13-,14-,15-/m1/s1
MFWQCQUSLBCVIU-AQIHWUKVSA-N
CSID:4884693, http://www.chemspider.com/Chemical-Structure.4884693.html (accessed 14:05, Apr 24, 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) = -3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.10 (Adapted Stein & Brown method) Melting Pt (deg C): 253.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.09E-017 (Modified Grain method) Subcooled liquid VP: 2.2E-014 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): 1e+006 log Kow used: -3.33 (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 Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.269E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.33 (KowWin est) Log Kaw used: -15.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.460 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9971 Biowin2 (Non-Linear Model) : 0.2688 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5274 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2289 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1546 Biowin6 (MITI Non-Linear Model): 0.6690 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5370 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): 2.93E-012 Pa (2.2E-014 mm Hg) Log Koa (Koawin est ): 12.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+006 Octanol/air (Koa) model: 0.708 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.4997 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.647 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! 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 : 14.4 Log Koc: 1.158 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: -3.33 (estimated) Volatilization from Water: Henry LC: 3.97E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.76E+014 hours (1.15E+013 days) Half-Life from Model Lake : 3.011E+015 hours (1.255E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.00777 0.195 1000 Water 36.2 208 1000 Soil 63.7 416 1000 Sediment 0.0627 1.87e+003 0 Persistence Time: 344 hr
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