Try beta.chemspider
- 3 of 3 defined stereocentres
Methyl (1R,2S,5S)-2-hexadecyl-2-hydroxy-5-[(4-oxopentanoyl)oxy]-3-cyclopentene-1-carboxylate
O=C(O[C@H]1/C=C\[C@](O)([C@@H]1C(=O)OC)CCCCCCCCCCCCCCCC)CCC(=O)C
InChI=1S/C28H48O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28(32)22-20-24(26(28)27(31)33-3)34-25(30)19-18-23(2)29/h20,22,24,26,32H,4-19,21H2,1-3H3/t24-,26-,28-/m0/s1
NVMQTOXEXDHINC-MPYJOUPCSA-N
CSID:8067015, http://www.chemspider.com/Chemical-Structure.8067015.html (accessed 03:19, Apr 30, 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) = 7.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.55 (Adapted Stein & Brown method) Melting Pt (deg C): 205.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.56E-013 (Modified Grain method) Subcooled liquid VP: 7.71E-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): 0.002614 log Kow used: 7.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001922 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.313E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.11 (KowWin est) Log Kaw used: -10.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7984 Biowin2 (Non-Linear Model) : 0.9822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4811 (weeks-months) Biowin4 (Primary Survey Model) : 3.7055 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0335 Biowin6 (MITI Non-Linear Model): 0.8734 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2709 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): 1.03E-008 Pa (7.71E-011 mm Hg) Log Koa (Koawin est ): 17.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 292 Octanol/air (Koa) model: 5.06E+004 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 = 87.1441 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.473 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 8403 Log Koc: 3.924 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.071E-003 L/mol-sec Kb Half-Life at pH 8: 20.507 years Kb Half-Life at pH 7: 205.075 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.161 (BCF = 1448) log Kow used: 7.11 (estimated) Volatilization from Water: Henry LC: 1.53E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.39E+008 hours (3.496E+007 days) Half-Life from Model Lake : 9.153E+009 hours (3.814E+008 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.0245 2.62 1000 Water 1.96 900 1000 Soil 33.4 1.8e+003 1000 Sediment 64.6 8.1e+003 0 Persistence Time: 3.35e+003 hr
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