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(1E)-1-Ethoxy-1-hydroxy-3-[5-methoxy-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)phenyl]-3-oxo-1-propene-2-diazonium
N#[N+]\C(=C(/O)OCC)C(=O)c1cc(OC)ccc1C3c2ccc(OC)cc2CC3
InChI=1S/C22H22N2O5/c1-4-29-22(26)20(24-23)21(25)19-12-15(28-3)7-10-18(19)17-8-5-13-11-14(27-2)6-9-16(13)17/h6-7,9-12,17H,4-5,8H2,1-3H3/p+1
NNXORGPIVHBSBZ-UHFFFAOYSA-O
CSID:9048199, http://www.chemspider.com/Chemical-Structure.9048199.html (accessed 09:45, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.95 (Adapted Stein & Brown method) Melting Pt (deg C): 299.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-019 (Modified Grain method) Subcooled liquid VP: 2.67E-016 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): 2.053 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2109.3 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 : 1.36E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.855E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -10.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3705 Biowin2 (Non-Linear Model) : 0.0077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3369 (weeks-months) Biowin4 (Primary Survey Model) : 3.4168 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1604 Biowin6 (MITI Non-Linear Model): 0.0133 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0609 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): 3.56E-014 Pa (2.67E-016 mm Hg) Log Koa (Koawin est ): 14.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.43E+007 Octanol/air (Koa) model: 24.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 310.0092 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.842 Min Ozone Reaction: OVERALL Ozone Rate Constant = 12.318750 E-17 cm3/molecule-sec Half-Life = 0.093 Days (at 7E11 mol/cm3) Half-Life = 2.233 Hrs 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 : 32.99 Log Koc: 1.518 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 = 1.347 (BCF = 22.23) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 1.36E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.561E+008 hours (3.567E+007 days) Half-Life from Model Lake : 9.339E+009 hours (3.891E+008 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.0258 0.604 1000 Water 17.4 900 1000 Soil 80.3 1.8e+003 1000 Sediment 2.28 8.1e+003 0 Persistence Time: 1.09e+003 hr
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