Try beta.chemspider
- 3 of 3 defined stereocentres
Benzyl (2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate
O=C(OCc1ccccc1)[C@@H](CCCCCC)[C@@H](O)C[C@H](O)CCCCCCCCCCC
InChI=1S/C29H50O4/c1-3-5-7-9-10-11-12-13-17-21-26(30)23-28(31)27(22-18-8-6-4-2)29(32)33-24-25-19-15-14-16-20-25/h14-16,19-20,26-28,30-31H,3-13,17-18,21-24H2,1-2H3/t26-,27+,28+/m1/s1
PGFQYSVYSQILJX-PKTNWEFCSA-N
CSID:9606053, http://www.chemspider.com/Chemical-Structure.9606053.html (accessed 16:56, May 21, 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) = 9.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.98 (Adapted Stein & Brown method) Melting Pt (deg C): 218.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-014 (Modified Grain method) Subcooled liquid VP: 3.68E-012 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): 1.865e-005 log Kow used: 9.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00013064 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.47E-009 atm-m3/mole Group Method: 8.48E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.045E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.16 (KowWin est) Log Kaw used: -6.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3638 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2555 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2110 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6264 Biowin6 (MITI Non-Linear Model): 0.6703 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1308 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): 4.91E-010 Pa (3.68E-012 mm Hg) Log Koa (Koawin est ): 15.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.11E+003 Octanol/air (Koa) model: 1.58E+003 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 = 50.4894 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.542 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 : 6.687E+004 Log Koc: 4.825 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.088E-004 L/mol-sec Kb Half-Life at pH 8: 201.833 years Kb Half-Life at pH 7: 2018.329 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 9.16 (estimated) Volatilization from Water: Henry LC: 5.47E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.302E+005 hours (9594 days) Half-Life from Model Lake : 2.512E+006 hours (1.047E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.267 5.08 1000 Water 5.48 208 1000 Soil 32.5 416 1000 Sediment 61.7 1.87e+003 0 Persistence Time: 709 hr
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