- 6 of 6 defined stereocentres
(1R,2S,3r,4R,5S,6s)-1,2,3,4,5,6-Cyclohexanehexayl hexaacetate
CC(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C18H24O12/c1-7(19)25-13-14(26-8(2)20)16(28-10(4)22)18(30-12(6)24)17(29-11(5)23)15(13)27-9(3)21/h13-18H,1-6H3/t13-,14-,15-,16+,17-,18-
SQUHHTBVTRBESD-HYRJJDCZSA-N
CSID:18796604, http://www.chemspider.com/Chemical-Structure.18796604.html (accessed 08:17, Nov 29, 2023)
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) = -0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.83 (Adapted Stein & Brown method) Melting Pt (deg C): 136.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.65E-008 (Modified Grain method) Subcooled liquid VP: 8.78E-007 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): 2008 log Kow used: -0.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17411 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-017 atm-m3/mole Group Method: 1.07E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.884E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.02 (KowWin est) Log Kaw used: -15.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5868 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0849 (weeks ) Biowin4 (Primary Survey Model) : 4.5977 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.5653 Biowin6 (MITI Non-Linear Model): 0.9830 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.6265 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): 0.000117 Pa (8.78E-007 mm Hg) Log Koa (Koawin est ): 14.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0256 Octanol/air (Koa) model: 235 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.481 Mackay model : 0.672 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.4292 E-12 cm3/molecule-sec Half-Life = 0.376 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.515 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.576 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.279E+005 Log Koc: 5.358 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.808E-001 L/mol-sec Kb Half-Life at pH 8: 44.364 days Kb Half-Life at pH 7: 1.215 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.02 (estimated) Volatilization from Water: Henry LC: 1.07E-020 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.138E+017 hours (4.741E+015 days) Half-Life from Model Lake : 1.241E+018 hours (5.172E+016 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 5.19e-013 9.03 1000 Water 38.5 360 1000 Soil 61.4 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 582 hr
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