Try beta.chemspider
- 3 of 3 defined stereocentres
12-Hydroxydodecyl 4,6-di-O-acetyl-2,3-dideoxy-alpha-D-erythro-hex-2-enopyranoside
O=C(O[C@H]1\C=C/[C@@H](OCCCCCCCCCCCCO)O[C@@H]1COC(=O)C)C
InChI=1S/C22H38O7/c1-18(24)27-17-21-20(28-19(2)25)13-14-22(29-21)26-16-12-10-8-6-4-3-5-7-9-11-15-23/h13-14,20-23H,3-12,15-17H2,1-2H3/t20-,21+,22-/m0/s1
GCMCTNRRWZNUAM-BDTNDASRSA-N
CSID:9103058, http://www.chemspider.com/Chemical-Structure.9103058.html (accessed 19:25, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.41 (Adapted Stein & Brown method) Melting Pt (deg C): 142.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-010 (Modified Grain method) Subcooled liquid VP: 2.41E-009 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): 1.926 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.052 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.390E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -10.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3626 Biowin2 (Non-Linear Model) : 0.3870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7061 (weeks-months) Biowin4 (Primary Survey Model) : 3.8175 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0234 Biowin6 (MITI Non-Linear Model): 0.8222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9481 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): 3.21E-007 Pa (2.41E-009 mm Hg) Log Koa (Koawin est ): 15.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34 Octanol/air (Koa) model: 366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.0514 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.116 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.97 Log Koc: 1.415 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.540E-001 L/mol-sec Kb Half-Life at pH 8: 22.659 days Kb Half-Life at pH 7: 226.589 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.565 (BCF = 36.72) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 2.85E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.183E+009 hours (1.743E+008 days) Half-Life from Model Lake : 4.563E+010 hours (1.901E+009 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.000787 0.851 1000 Water 10.7 900 1000 Soil 84.9 1.8e+003 1000 Sediment 4.42 8.1e+003 0 Persistence Time: 1.9e+003 hr
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