Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2S,3E)-2-[(2S)-2-Hydroxy-1,4-dimethoxy-1,4-dioxo-2-butanyl]-11-oxo-3-octadecenoic acid
O=C(OC)[C@@](O)([C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)O)CC(=O)OC
InChI=1S/C24H40O8/c1-4-5-6-9-12-15-19(25)16-13-10-7-8-11-14-17-20(22(27)28)24(30,23(29)32-3)18-21(26)31-2/h14,17,20,30H,4-13,15-16,18H2,1-3H3,(H,27,28)/b17-14+/t20-,24+/m1/s1
GLBYRVLUOLFACB-XTRLOZDISA-N
CSID:9212988, http://www.chemspider.com/Chemical-Structure.9212988.html (accessed 03:52, Jul 4, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.18 (Adapted Stein & Brown method) Melting Pt (deg C): 215.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-013 (Modified Grain method) Subcooled liquid VP: 2.38E-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): 3.472 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.146 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.859E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -11.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8826 Biowin2 (Non-Linear Model) : 0.9933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8990 (weeks ) Biowin4 (Primary Survey Model) : 4.1259 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0131 Biowin6 (MITI Non-Linear Model): 0.9005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1090 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): 3.17E-009 Pa (2.38E-011 mm Hg) Log Koa (Koawin est ): 16.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 945 Octanol/air (Koa) model: 2.77E+003 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 = 85.7517 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 93.3517 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.497 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 38.11 Log Koc: 1.581 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.051E-003 L/mol-sec Kb Half-Life at pH 8: 5.422 years Kb Half-Life at pH 7: 54.218 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 2.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.686E+010 hours (1.952E+009 days) Half-Life from Model Lake : 5.112E+011 hours (2.13E+010 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.0198 1.24 1000 Water 16.9 360 1000 Soil 80.5 720 1000 Sediment 2.61 3.24e+003 0 Persistence Time: 721 hr
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