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- 1 of 1 defined stereocentres
(2S)-2-Methoxy-3-(thiophosphonooxy)propyl stearate
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=S)(O)O)OC
InChI=1S/C22H45O6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(23)27-19-21(26-2)20-28-29(24,25)30/h21H,3-20H2,1-2H3,(H2,24,25,30)/t21-/m0/s1
AYKYANCQUONAPE-NRFANRHFSA-N
CSID:8497868, http://www.chemspider.com/Chemical-Structure.8497868.html (accessed 11:31, Apr 25, 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) = 8.59 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): 6.06E-011 (Modified Grain method) Subcooled liquid VP: 2.58E-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): 5.211e-005 log Kow used: 8.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00014479 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 : 5.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.171E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.59 (KowWin est) Log Kaw used: -9.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4597 Biowin2 (Non-Linear Model) : 0.2401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5934 (weeks-months) Biowin4 (Primary Survey Model) : 3.6599 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5028 Biowin6 (MITI Non-Linear Model): 0.2701 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5758 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): 3.44E-008 Pa (2.58E-010 mm Hg) Log Koa (Koawin est ): 18.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.2 Octanol/air (Koa) model: 4.54E+005 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 = 118.8571 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.080 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 : 2.73E+004 Log Koc: 4.436 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.204E-002 L/mol-sec Kb Half-Life at pH 8: 129.295 days Kb Half-Life at pH 7: 3.540 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.128 (BCF = 13.42) log Kow used: 8.59 (estimated) Volatilization from Water: Henry LC: 5.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.466E+008 hours (1.027E+007 days) Half-Life from Model Lake : 2.69E+009 hours (1.121E+008 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0193 2.16 1000 Water 1.78 900 1000 Soil 32.9 1.8e+003 1000 Sediment 65.3 8.1e+003 0 Persistence Time: 3.44e+003 hr
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