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(1Z,4E)-1-Hydroxy-1-methoxy-3-oxo-5-phenyl-1,4-pentadiene-2-diazonium
CO/C(=C(/C(=O)/C=C/c1ccccc1)\[N+]#N)/O
InChI=1S/C12H10N2O3/c1-17-12(16)11(14-13)10(15)8-7-9-5-3-2-4-6-9/h2-8H,1H3/p+1/b8-7+
ITCUZDZZAUEBFC-BQYQJAHWSA-O
CSID:10005882, http://www.chemspider.com/Chemical-Structure.10005882.html (accessed 14:13, Jun 16, 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.30 (Adapted Stein & Brown method) Melting Pt (deg C): 230.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-014 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 2374 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92228 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 : 2.09E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.069E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -9.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7376 Biowin2 (Non-Linear Model) : 0.4674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8634 (weeks ) Biowin4 (Primary Survey Model) : 3.6598 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3825 Biowin6 (MITI Non-Linear Model): 0.1453 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4263 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): 1.77E-009 Pa (1.33E-011 mm Hg) Log Koa (Koawin est ): 10.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+003 Octanol/air (Koa) model: 0.0056 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.309 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.5728 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 55.2328 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.441 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.324 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.925000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.975000 E-17 cm3/molecule-sec [Trans-] Half-Life = 14.288 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 9.245 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 : 10 Log Koc: 1.000 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 = 0.293 (BCF = 1.963) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 2.09E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.26E+007 hours (1.775E+006 days) Half-Life from Model Lake : 4.647E+008 hours (1.936E+007 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.347 3.64 1000 Water 38.4 360 1000 Soil 61.2 720 1000 Sediment 0.0833 3.24e+003 0 Persistence Time: 415 hr
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