- Double-bond stereo
- 1 of 1 defined stereocentres
(4R,5E,7E,9E)-17-Hydroxy-5,7,9-heptadecatriene-11,13-diyn-4-yl acetate
CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)OC(=O)C
InChI=1S/C19H24O3/c1-3-15-19(22-18(2)21)16-13-11-9-7-5-4-6-8-10-12-14-17-20/h5,7,9,11,13,16,19-20H,3,12,14-15,17H2,1-2H3/b7-5+,11-9+,16-13+/t19-/m1/s1
HHTORKBWIQPETA-PDYGGIGGSA-N
CSID:8931965, http://www.chemspider.com/Chemical-Structure.8931965.html (accessed 00:47, Apr 18, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.98 (Adapted Stein & Brown method) Melting Pt (deg C): 165.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-009 (Modified Grain method) Subcooled liquid VP: 7.68E-008 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): 1.581 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8617 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.21E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.925E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -6.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9374 Biowin2 (Non-Linear Model) : 0.9809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8355 (weeks ) Biowin4 (Primary Survey Model) : 3.7727 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5577 Biowin6 (MITI Non-Linear Model): 0.3921 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5045 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): 1.02E-005 Pa (7.68E-008 mm Hg) Log Koa (Koawin est ): 11.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.293 Octanol/air (Koa) model: 0.092 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.914 Mackay model : 0.959 Octanol/air (Koa) model: 0.88 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 261.2690 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 269.6670 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.476 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.558 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 5.358500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 5.446000 E-17 cm3/molecule-sec [Trans-] Half-Life = 307.966 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 303.018 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3059 Log Koc: 3.486 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.004E-002 L/mol-sec Kb Half-Life at pH 8: 267.044 days Kb Half-Life at pH 7: 7.311 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.265 (BCF = 1842) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 9.21E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.102E+005 hours (4591 days) Half-Life from Model Lake : 1.202E+006 hours (5.009E+004 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.0595 0.825 1000 Water 16.3 360 1000 Soil 58 720 1000 Sediment 25.6 3.24e+003 0 Persistence Time: 625 hr
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