- Double-bond stereo
(1E,5E)-1-{6-[3-(4-Hydroxybutyl)-2-oxiranyl]-2-pyridinyl}-1,5-undecadien-3-ol
CCCCC/C=C/CC(/C=C/c1cccc(n1)C2C(O2)CCCCO)O
InChI=1S/C22H33NO3/c1-2-3-4-5-6-7-12-19(25)16-15-18-11-10-13-20(23-18)22-21(26-22)14-8-9-17-24/h6-7,10-11,13,15-16,19,21-22,24-25H,2-5,8-9,12,14,17H2,1H3/b7-6+,16-15+
VXUPCZYKYJVAAG-OOSDOLGSSA-N
CSID:4952716, http://www.chemspider.com/Chemical-Structure.4952716.html (accessed 08:48, Apr 19, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.85 (Adapted Stein & Brown method) Melting Pt (deg C): 198.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-012 (Modified Grain method) Subcooled liquid VP: 1.68E-010 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): 0.5025 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83.489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.363E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -10.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5004 Biowin2 (Non-Linear Model) : 0.0437 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8001 (weeks ) Biowin4 (Primary Survey Model) : 3.8285 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3794 Biowin6 (MITI Non-Linear Model): 0.1172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6483 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): 2.24E-008 Pa (1.68E-010 mm Hg) Log Koa (Koawin est ): 15.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 134 Octanol/air (Koa) model: 875 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 = 137.6060 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 152.8060 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.933 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.840 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 19.825001 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 33.650002 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.387 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.817 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 : 1244 Log Koc: 3.095 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.812E+004 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 4.248E+003 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 6.374 minutes [cis-isomer] Ka Half-Life at pH 7: 27.192 minutes [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.287 (BCF = 19.35) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 3.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.084E+009 hours (1.285E+008 days) Half-Life from Model Lake : 3.364E+010 hours (1.402E+009 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.0252 0.796 1000 Water 16.4 360 1000 Soil 73.4 720 1000 Sediment 10.2 3.24e+003 0 Persistence Time: 698 hr
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