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- Double-bond stereo
4-{(E)-1-Cyano-2-[2-(2-propyn-1-yloxy)-1-naphthyl]vinyl}benzoic acid
C#CCOc1ccc2ccccc2c1/C=C(/C#N)\c3ccc(cc3)C(=O)O
InChI=1S/C23H15NO3/c1-2-13-27-22-12-11-17-5-3-4-6-20(17)21(22)14-19(15-24)16-7-9-18(10-8-16)23(25)26/h1,3-12,14H,13H2,(H,25,26)/b19-14-
DULVBNAETJEJFZ-RGEXLXHISA-N
CSID:1674058, http://www.chemspider.com/Chemical-Structure.1674058.html (accessed 16:27, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.69 (Adapted Stein & Brown method) Melting Pt (deg C): 239.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-012 (Modified Grain method) Subcooled liquid VP: 9.8E-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): 0.1898 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0268 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles-acid Propargyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.166E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -12.544 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1951 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3656 (weeks-months) Biowin4 (Primary Survey Model) : 3.3576 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4425 Biowin6 (MITI Non-Linear Model): 0.1176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2778 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): 1.31E-007 Pa (9.8E-010 mm Hg) Log Koa (Koawin est ): 17.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23 Octanol/air (Koa) model: 7.66E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.5227 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.418 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.263000 E-17 cm3/molecule-sec Half-Life = 0.907 Days (at 7E11 mol/cm3) Half-Life = 21.777 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.095E+004 Log Koc: 4.491 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 6.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.575E+011 hours (6.561E+009 days) Half-Life from Model Lake : 1.718E+012 hours (7.157E+010 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 6.23e-005 2.51 1000 Water 8.38 900 1000 Soil 74.4 1.8e+003 1000 Sediment 17.2 8.1e+003 0 Persistence Time: 2.21e+003 hr
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