Try beta.chemspider
- 3 of 5 defined stereocentres
Methyl (2R,3S,6R)-3,6,14-trihydroxy-2,6,10,14,18-pentamethylnonadecanoate
O=C(OC)[C@H](C)[C@@H](O)CC[C@](O)(CCCC(CCCC(O)(C)CCCC(C)C)C)C
InChI=1S/C25H50O5/c1-19(2)11-8-15-24(5,28)16-9-12-20(3)13-10-17-25(6,29)18-14-22(26)21(4)23(27)30-7/h19-22,26,28-29H,8-18H2,1-7H3/t20?,21-,22+,24?,25-/m1/s1
HGDZKVVFUIBEIN-BHRRHDEISA-N
CSID:8987867, http://www.chemspider.com/Chemical-Structure.8987867.html (accessed 00:35, Jul 7, 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) = 6.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.71 (Adapted Stein & Brown method) Melting Pt (deg C): 184.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-012 (Modified Grain method) Subcooled liquid VP: 1.21E-010 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): 0.003945 log Kow used: 6.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-009 atm-m3/mole Group Method: 1.51E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.720E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.67 (KowWin est) Log Kaw used: -6.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5076 Biowin2 (Non-Linear Model) : 0.2049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1234 (months ) Biowin4 (Primary Survey Model) : 3.2779 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4148 Biowin6 (MITI Non-Linear Model): 0.2319 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4623 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): 1.61E-008 Pa (1.21E-010 mm Hg) Log Koa (Koawin est ): 13.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 186 Octanol/air (Koa) model: 6.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.0273 E-12 cm3/molecule-sec Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.789 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 : 4074 Log Koc: 3.610 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.938 (BCF = 867.5) log Kow used: 6.67 (estimated) Volatilization from Water: Henry LC: 4.37E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.78E+005 hours (1.159E+004 days) Half-Life from Model Lake : 3.033E+006 hours (1.264E+005 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.85 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 0.0432 5.58 1000 Water 1.71 1.44e+003 1000 Soil 34.3 2.88e+003 1000 Sediment 63.9 1.3e+004 0 Persistence Time: 4.7e+003 hr
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