Try beta.chemspider
- 5 of 7 defined stereocentres
(2R)-3-[(Hydroxy{[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dibutanoate
CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O)OC(=O)CCC
InChI=1S/C17H31O13P/c1-3-5-10(18)27-7-9(29-11(19)6-4-2)8-28-31(25,26)30-17-15(23)13(21)12(20)14(22)16(17)24/h9,12-17,20-24H,3-8H2,1-2H3,(H,25,26)/t9-,12?,13-,14+,15+,16+,17?/m1/s1
SFURGELIJOUFHC-NZDZZDABSA-N
CSID:167000, http://www.chemspider.com/Chemical-Structure.167000.html (accessed 04:22, Apr 24, 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) = -1.94 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): 4.694e+004 log Kow used: -1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 2.87E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.739E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.94 (KowWin est) Log Kaw used: -21.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6637 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2311 (weeks ) Biowin4 (Primary Survey Model) : 4.2685 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1153 Biowin6 (MITI Non-Linear Model): 0.6184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.9113 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 ): 19.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 2.4E+007 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 = 145.8004 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.880 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 : 3.957E+006 Log Koc: 6.597 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 = 0.500 (BCF = 3.162) log Kow used: -1.94 (estimated) Volatilization from Water: Henry LC: 2.87E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.443E+020 hours (1.851E+019 days) Half-Life from Model Lake : 4.847E+021 hours (2.02E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.69e-013 1.76 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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