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(1Z)-3-{2-[(1Z)-1-Buten-1-yl]phenyl}-1-ethoxy-1-hydroxy-3-oxo-1-propene-2-diazonium
O=C(C(\[N+]#N)=C(/O)OCC)c1ccccc1\C=C/CC
InChI=1S/C15H16N2O3/c1-3-5-8-11-9-6-7-10-12(11)14(18)13(17-16)15(19)20-4-2/h5-10H,3-4H2,1-2H3/p+1/b8-5-
JYHQEOJKPKVXBN-YVMONPNESA-O
CSID:9486772, http://www.chemspider.com/Chemical-Structure.9486772.html (accessed 18:00, May 17, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.11 (Adapted Stein & Brown method) Melting Pt (deg C): 246.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-015 (Modified Grain method) Subcooled liquid VP: 1.1E-012 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): 30.99 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21287 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.083E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -7.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6979 Biowin2 (Non-Linear Model) : 0.3355 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0468 (weeks ) Biowin4 (Primary Survey Model) : 3.8633 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3483 Biowin6 (MITI Non-Linear Model): 0.0972 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8944 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): 1.47E-010 Pa (1.1E-012 mm Hg) Log Koa (Koawin est ): 11.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+004 Octanol/air (Koa) model: 0.0402 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.763 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.5158 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 103.1158 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.344 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.245 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 7.700000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 14.525000 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.572 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.894 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 20.57 Log Koc: 1.313 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 = 0.941 (BCF = 8.732) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 2.48E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.903E+006 hours (1.626E+005 days) Half-Life from Model Lake : 4.258E+007 hours (1.774E+006 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.141 1.53 1000 Water 24.2 360 1000 Soil 75 720 1000 Sediment 0.616 3.24e+003 0 Persistence Time: 480 hr
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