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- Double-bond stereo
(5Z,8Z)-N-(2-Hydroxyethyl)-10-{3-[(2Z)-2-octen-1-yl]-2-oxiranyl}-5,8-decadienamide
CCCCC/C=C\CC1C(O1)C/C=C\C/C=C\CCCC(=O)NCCO
InChI=1S/C22H37NO3/c1-2-3-4-5-9-12-15-20-21(26-20)16-13-10-7-6-8-11-14-17-22(25)23-18-19-24/h6,8-10,12-13,20-21,24H,2-5,7,11,14-19H2,1H3,(H,23,25)/b8-6-,12-9-,13-10-
TYRRSRADDAROSO-KROJNAHFSA-N
CSID:17220862, http://www.chemspider.com/Chemical-Structure.17220862.html (accessed 01:18, Apr 30, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.39 (Adapted Stein & Brown method) Melting Pt (deg C): 222.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-013 (Modified Grain method) Subcooled liquid VP: 4.13E-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): 0.2706 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7029 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.604E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -11.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7044 Biowin2 (Non-Linear Model) : 0.5174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7912 (weeks ) Biowin4 (Primary Survey Model) : 3.9174 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5753 Biowin6 (MITI Non-Linear Model): 0.2495 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3039 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): 5.51E-009 Pa (4.13E-011 mm Hg) Log Koa (Koawin est ): 16.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 545 Octanol/air (Koa) model: 3.75E+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 = 199.3007 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 222.1007 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.644 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.578 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.458 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 : 4974 Log Koc: 3.697 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.120E-002 L/mol-sec Ka Half-Life at pH 7: 10.362 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.157 (BCF = 143.5) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 1.64E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.807E+009 hours (2.836E+008 days) Half-Life from Model Lake : 7.426E+010 hours (3.094E+009 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 0.025 0.456 1000 Water 16.3 360 1000 Soil 64.6 720 1000 Sediment 19 3.24e+003 0 Persistence Time: 655 hr
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