Try beta.chemspider
- 4 of 4 defined stereocentres
1,4-Anhydro-6-O-dodecanoyl-2,3-bis-O-(2-hydroxyethyl)-D-glucitol
CCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)OCCO)OCCO)O
InChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-20(26)29-16-18(25)21-22(28-15-13-24)19(17-30-21)27-14-12-23/h18-19,21-25H,2-17H2,1H3/t18-,19+,21-,22-/m1/s1
CRBBOOXGHMTWOC-NPDDRXJXSA-N
CSID:17215564, http://www.chemspider.com/Chemical-Structure.17215564.html (accessed 04:36, Jun 1, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.64 (Adapted Stein & Brown method) Melting Pt (deg C): 230.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.76E-015 (Modified Grain method) Subcooled liquid VP: 9.38E-013 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): 16.96 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18581 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.10E-017 atm-m3/mole Group Method: 1.28E-025 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.942E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -14.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.927 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2574 Biowin2 (Non-Linear Model) : 0.0152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1313 (weeks ) Biowin4 (Primary Survey Model) : 4.0779 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9989 Biowin6 (MITI Non-Linear Model): 0.7904 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4595 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): 1.25E-010 Pa (9.38E-013 mm Hg) Log Koa (Koawin est ): 16.927 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4E+004 Octanol/air (Koa) model: 2.07E+004 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 = 86.4247 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.485 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]: Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec Kb Half-Life at pH 8: 281.632 days Kb Half-Life at pH 7: 7.711 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.140 (BCF = 13.81) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 7.1E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.719E+013 hours (7.163E+011 days) Half-Life from Model Lake : 1.875E+014 hours (7.814E+012 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.00186 2.97 1000 Water 19.4 360 1000 Soil 80.5 720 1000 Sediment 0.114 3.24e+003 0 Persistence Time: 743 hr
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