Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-3-(Phosphonooxy)-1,2-propanediyl dihexanoate
O=P(O)(OC[C@H](OC(=O)CCCCC)COC(=O)CCCCC)O
InChI=1S/C15H29O8P/c1-3-5-7-9-14(16)21-11-13(12-22-24(18,19)20)23-15(17)10-8-6-4-2/h13H,3-12H2,1-2H3,(H2,18,19,20)/t13-/m1/s1
SFZZRGHNPILUOD-CYBMUJFWSA-N
CSID:7826108, http://www.chemspider.com/Chemical-Structure.7826108.html (accessed 11:25, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.31 (Adapted Stein & Brown method) Melting Pt (deg C): 89.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-010 (Modified Grain method) Subcooled liquid VP: 4.83E-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): 8.782 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.43 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 : 2.34E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.402E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -14.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1374 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2622 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3123 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7480 Biowin6 (MITI Non-Linear Model): 0.7345 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4792 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): 6.44E-008 Pa (4.83E-010 mm Hg) Log Koa (Koawin est ): 17.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 46.6 Octanol/air (Koa) model: 4.06E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.3616 E-12 cm3/molecule-sec Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.261 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 : 8.381E+004 Log Koc: 4.923 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 = 1.768 (BCF = 58.58) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 2.34E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.802E+012 hours (2.001E+011 days) Half-Life from Model Lake : 5.239E+013 hours (2.183E+012 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 1.23e-005 6.52 1000 Water 18.5 208 1000 Soil 81.2 416 1000 Sediment 0.326 1.87e+003 0 Persistence Time: 464 hr
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