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(1Z)-4-[4,7-Dimethoxy-1-(methoxycarbonyl)-2-naphthyl]-2-hydroxy-4-methyl-1-pentene-1-diazonium
N#[N+]\C=C(/O)CC(c1c(c2c(c(OC)c1)ccc(OC)c2)C(=O)OC)(C)C
InChI=1S/C20H22N2O5/c1-20(2,10-12(23)11-22-21)16-9-17(26-4)14-7-6-13(25-3)8-15(14)18(16)19(24)27-5/h6-9,11H,10H2,1-5H3/p+1/b12-11-
QEVJUVZVCGSZHV-QXMHVHEDSA-O
CSID:9603538, http://www.chemspider.com/Chemical-Structure.9603538.html (accessed 13:37, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.16 (Adapted Stein & Brown method) Melting Pt (deg C): 286.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-018 (Modified Grain method) Subcooled liquid VP: 2.09E-015 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): 0.3905 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.35E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.291E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -10.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1374 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3746 (weeks-months) Biowin4 (Primary Survey Model) : 3.7144 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6847 Biowin6 (MITI Non-Linear Model): 0.3327 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0750 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): 2.79E-013 Pa (2.09E-015 mm Hg) Log Koa (Koawin est ): 15.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+007 Octanol/air (Koa) model: 481 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.9407 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.886 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 823.6 Log Koc: 2.916 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.970 (BCF = 933.2) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 7.35E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.535E+009 hours (6.397E+007 days) Half-Life from Model Lake : 1.675E+010 hours (6.978E+008 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.0544 1.65 1000 Water 13.2 900 1000 Soil 68.6 1.8e+003 1000 Sediment 18.1 8.1e+003 0 Persistence Time: 1.33e+003 hr
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