Try beta.chemspider
- 3 of 3 defined stereocentres
[(4R)-2-Hydroxy-2-oxido-1,3,2-dioxaphospholan-4-yl]methyl 8-[(1S,2R)-2-hexylcyclopropyl]octanoate
O=P1(O)OC[C@H](O1)COC(=O)CCCCCCC[C@@H]2[C@H](CCCCCC)C2
InChI=1S/C20H37O6P/c1-2-3-4-8-11-17-14-18(17)12-9-6-5-7-10-13-20(21)24-15-19-16-25-27(22,23)26-19/h17-19H,2-16H2,1H3,(H,22,23)/t17-,18+,19-/m1/s1
GKTQBJMLXAMCPC-CEXWTWQISA-N
CSID:9091734, http://www.chemspider.com/Chemical-Structure.9091734.html (accessed 00:21, 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) = 6.30 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): 1.78E-010 (Modified Grain method) Subcooled liquid VP: 7.58E-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): 0.01208 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.057295 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.842E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: -8.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8376 Biowin2 (Non-Linear Model) : 0.9604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7439 (weeks-months) Biowin4 (Primary Survey Model) : 3.7622 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5721 Biowin6 (MITI Non-Linear Model): 0.2655 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8268 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): 1.01E-007 Pa (7.58E-010 mm Hg) Log Koa (Koawin est ): 15.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.7 Octanol/air (Koa) model: 357 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 = 71.5335 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.794 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.874E+005 Log Koc: 5.837 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.365E-001 L/mol-sec Kb Half-Life at pH 8: 58.774 days Kb Half-Life at pH 7: 1.609 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.867 (BCF = 73.67) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 3.35E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.515E+007 hours (1.465E+006 days) Half-Life from Model Lake : 3.835E+008 hours (1.598E+007 days) Removal In Wastewater Treatment: Total removal: 93.09 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.31 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 0.0373 3.59 1000 Water 2.87 900 1000 Soil 36.9 1.8e+003 1000 Sediment 60.2 8.1e+003 0 Persistence Time: 3.01e+003 hr
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