Try beta.chemspider
- 2 of 2 defined stereocentres
Methyl (1S,2S)-2-hexadecyl-2-hydroxy-5-oxo-3-cyclopentene-1-carboxylate
CCCCCCCCCCCCCCCC[C@@]1(C=CC(=O)[C@H]1C(=O)OC)O
InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-20(24)21(23)22(25)27-2/h17,19,21,26H,3-16,18H2,1-2H3/t21-,23-/m0/s1
KWZRXBBTMLZDDX-GMAHTHKFSA-N
CSID:9189586, http://www.chemspider.com/Chemical-Structure.9189586.html (accessed 04:25, 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) = 6.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.56 (Adapted Stein & Brown method) Melting Pt (deg C): 178.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.44E-011 (Modified Grain method) Subcooled liquid VP: 3.37E-009 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): 0.03994 log Kow used: 6.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0038378 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.058E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.46 (KowWin est) Log Kaw used: -8.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6719 Biowin2 (Non-Linear Model) : 0.7944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5621 (weeks-months) Biowin4 (Primary Survey Model) : 3.6210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8759 Biowin6 (MITI Non-Linear Model): 0.8357 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0872 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): 4.49E-007 Pa (3.37E-009 mm Hg) Log Koa (Koawin est ): 14.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.68 Octanol/air (Koa) model: 119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.2658 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.683 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3057 Log Koc: 3.485 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.772 (BCF = 591.6) log Kow used: 6.46 (estimated) Volatilization from Water: Henry LC: 1.46E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.823E+006 hours (3.26E+005 days) Half-Life from Model Lake : 8.534E+007 hours (3.556E+006 days) Removal In Wastewater Treatment: Total removal: 93.38 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.60 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 0.0359 3.29 1000 Water 2.58 900 1000 Soil 35 1.8e+003 1000 Sediment 62.4 8.1e+003 0 Persistence Time: 3.07e+003 hr
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