Try beta.chemspider
- 4 of 4 defined stereocentres
(2R,3R,4S,5R)-4,5-Diacetoxy-6,6-bis(ethylsulfanyl)-1,2,3-hexanetriyl triacetate
CCSC([C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)SCC
InChI=1S/C20H32O10S2/c1-8-31-20(32-9-2)19(30-15(7)25)18(29-14(6)24)17(28-13(5)23)16(27-12(4)22)10-26-11(3)21/h16-20H,8-10H2,1-7H3/t16-,17-,18+,19-/m1/s1
NFCGRENOZDIGBW-AKHDSKFASA-N
CSID:2029189, http://www.chemspider.com/Chemical-Structure.2029189.html (accessed 01:44, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.06 (Adapted Stein & Brown method) Melting Pt (deg C): 129.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.82E-009 (Modified Grain method) Subcooled liquid VP: 8.73E-008 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): 4.791 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.067E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -15.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3820 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8028 (weeks ) Biowin4 (Primary Survey Model) : 4.2761 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8512 Biowin6 (MITI Non-Linear Model): 0.7935 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3871 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): 1.16E-005 Pa (8.73E-008 mm Hg) Log Koa (Koawin est ): 18.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.258 Octanol/air (Koa) model: 4.79E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.3145 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.696 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.685E+005 Log Koc: 5.939 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.385E-001 L/mol-sec Kb Half-Life at pH 8: 14.897 days Kb Half-Life at pH 7: 148.973 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.280 (BCF = 19.07) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 4.66E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.8E+014 hours (1.167E+013 days) Half-Life from Model Lake : 3.054E+015 hours (1.273E+014 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 9.74e-010 1.39 1000 Water 18.3 360 1000 Soil 81.5 720 1000 Sediment 0.143 3.24e+003 0 Persistence Time: 757 hr
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