Try beta.chemspider
- 2 of 2 defined stereocentres
(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-(octanoyloxy)propyl octanoate
O=C(O[C@@H](COP(=O)(OC[C@@H](O)CO)O)COC(=O)CCCCCCC)CCCCCCC
InChI=1S/C22H43O10P/c1-3-5-7-9-11-13-21(25)29-17-20(32-22(26)14-12-10-8-6-4-2)18-31-33(27,28)30-16-19(24)15-23/h19-20,23-24H,3-18H2,1-2H3,(H,27,28)/t19-,20+/m0/s1
BQEXNLVNNRZNEI-VQTJNVASSA-N
CSID:7826075, http://www.chemspider.com/Chemical-Structure.7826075.html (accessed 16:47, May 23, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 8.76E-011 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): 0.2747 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.739 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Surfactants-anionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.49E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.919E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -16.649 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.659 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3929 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2945 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3834 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9288 Biowin6 (MITI Non-Linear Model): 0.8513 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7349 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): 1.17E-008 Pa (8.76E-011 mm Hg) Log Koa (Koawin est ): 20.659 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 1.12E+008 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 = 82.9981 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.546 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 : 1.958E+007 Log Koc: 7.292 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.836E-001 L/mol-sec Kb Half-Life at pH 8: 43.696 days Kb Half-Life at pH 7: 1.196 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.608 (BCF = 4.059) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 5.49E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.381E+015 hours (9.922E+013 days) Half-Life from Model Lake : 2.598E+016 hours (1.082E+015 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 1.57e-007 3.09 1000 Water 17.9 208 1000 Soil 80.6 416 1000 Sediment 1.49 1.87e+003 0 Persistence Time: 471 hr
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