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(1Z)-1-Hydroxy-1-methoxy-4-phenyl-1-buten-3-yne-2-diazonium
N#[N+]C(\C#Cc1ccccc1)=C(\O)OC
InChI=1S/C11H8N2O2/c1-15-11(14)10(13-12)8-7-9-5-3-2-4-6-9/h2-6H,1H3/p+1/b11-10-
WFVDUSJSIMWPRI-KHPPLWFESA-O
CSID:9358332, http://www.chemspider.com/Chemical-Structure.9358332.html (accessed 06:22, Jul 1, 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) = 1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.86 (Adapted Stein & Brown method) Melting Pt (deg C): 216.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.82E-013 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 3364 log Kow used: 1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 90668 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.728E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.30 (KowWin est) Log Kaw used: -7.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7450 Biowin2 (Non-Linear Model) : 0.6790 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9523 (weeks ) Biowin4 (Primary Survey Model) : 3.7253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3417 Biowin6 (MITI Non-Linear Model): 0.1424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1126 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): 1.43E-008 Pa (1.07E-010 mm Hg) Log Koa (Koawin est ): 8.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 210 Octanol/air (Koa) model: 7.4E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.00588 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.4796 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.940 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.911000 E-17 cm3/molecule-sec Half-Life = 1.258 Days (at 7E11 mol/cm3) Half-Life = 30.191 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 : 19.84 Log Koc: 1.298 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 = 0.299 (BCF = 1.991) log Kow used: 1.30 (estimated) Volatilization from Water: Henry LC: 1.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.127E+005 hours (2.136E+004 days) Half-Life from Model Lake : 5.593E+006 hours (2.33E+005 days) Removal In Wastewater Treatment: Total removal: 1.93 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 0.194 1.77 1000 Water 39.2 360 1000 Soil 60.5 720 1000 Sediment 0.0853 3.24e+003 0 Persistence Time: 398 hr
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