Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(2R,5E,12Z,15Z)-2-Hydroxy-4-oxo-5,12,15-henicosatrien-1-yl acetate
CCCCC/C=C\C/C=C\CCCCC/C=C/C(=O)C[C@H](COC(=O)C)O
InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3/b8-7-,11-10-,18-17+/t23-/m1/s1
YLWJMUPPJKELEC-RSWURYEXSA-N
CSID:8818752, http://www.chemspider.com/Chemical-Structure.8818752.html (accessed 22:17, Apr 28, 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.50 (Adapted Stein & Brown method) Melting Pt (deg C): 170.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.71E-011 (Modified Grain method) Subcooled liquid VP: 2.75E-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): 0.06168 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020501 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-010 atm-m3/mole Group Method: 1.99E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.034E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -7.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0155 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9386 (weeks ) Biowin4 (Primary Survey Model) : 3.9068 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7888 Biowin6 (MITI Non-Linear Model): 0.7586 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0232 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): 3.67E-007 Pa (2.75E-009 mm Hg) Log Koa (Koawin est ): 14.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18 Octanol/air (Koa) model: 41.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.7753 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 233.8153 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.606 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.549 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 41.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.035 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.669 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3094 Log Koc: 3.491 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.587E-002 L/mol-sec Kb Half-Life at pH 8: 121.782 days Kb Half-Life at pH 7: 3.334 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.613 (BCF = 410.2) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 1.99E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.724E+008 hours (2.385E+007 days) Half-Life from Model Lake : 6.245E+009 hours (2.602E+008 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 0.00563 0.558 1000 Water 5.2 360 1000 Soil 43.5 720 1000 Sediment 51.3 3.24e+003 0 Persistence Time: 1.31e+003 hr
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