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- Double-bond stereo
Ethyl (2E,4E)-2-cyano-4-(1-nonyl-4(1H)-quinolinylidene)-2-butenoate
CCCCCCCCCN1C=C/C(=C\C=C(/C#N)\C(=O)OCC)/c2c1cccc2
InChI=1S/C25H32N2O2/c1-3-5-6-7-8-9-12-18-27-19-17-21(23-13-10-11-14-24(23)27)15-16-22(20-26)25(28)29-4-2/h10-11,13-17,19H,3-9,12,18H2,1-2H3/b21-15+,22-16+
UOMMPPMHZFAFHE-YHARCJFQSA-N
CSID:1463134, http://www.chemspider.com/Chemical-Structure.1463134.html (accessed 22:48, Apr 26, 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) = 8.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.14 (Adapted Stein & Brown method) Melting Pt (deg C): 209.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-010 (Modified Grain method) Subcooled liquid VP: 2.29E-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): 0.0002068 log Kow used: 8.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025906 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.269E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.14 (KowWin est) Log Kaw used: -7.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.210 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9450 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4331 (weeks-months) Biowin4 (Primary Survey Model) : 3.4262 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3781 Biowin6 (MITI Non-Linear Model): 0.0782 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9857 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): 3.05E-006 Pa (2.29E-008 mm Hg) Log Koa (Koawin est ): 15.210 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.983 Octanol/air (Koa) model: 398 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.9536 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.712 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.661000 E-17 cm3/molecule-sec Half-Life = 1.734 Days (at 7E11 mol/cm3) Half-Life = 41.610 Hrs Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.32E+005 Log Koc: 5.120 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.748 (BCF = 55.98) log Kow used: 8.14 (estimated) Volatilization from Water: Henry LC: 2.08E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.577E+005 hours (2.324E+004 days) Half-Life from Model Lake : 6.084E+006 hours (2.535E+005 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0364 3.16 1000 Water 1.85 900 1000 Soil 30.8 1.8e+003 1000 Sediment 67.3 8.1e+003 0 Persistence Time: 3.27e+003 hr
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