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(1E)-3-(3-Furyl)-2-hydroxy-1-propene-1-diazonium
N#[N+]\C=C(\O)Cc1ccoc1
InChI=1S/C7H6N2O2/c8-9-4-7(10)3-6-1-2-11-5-6/h1-2,4-5H,3H2/p+1/b7-4+
ZGNLYEIMXVSDFE-QPJJXVBHSA-O
CSID:8996016, http://www.chemspider.com/Chemical-Structure.8996016.html (accessed 17:30, May 19, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.21 (Adapted Stein & Brown method) Melting Pt (deg C): 187.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-010 (Modified Grain method) Subcooled liquid VP: 7.38E-009 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): 3221 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88557 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.953E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -5.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.836 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0428 Biowin2 (Non-Linear Model) : 0.9751 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9747 (weeks ) Biowin4 (Primary Survey Model) : 3.7339 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4228 Biowin6 (MITI Non-Linear Model): 0.3546 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2268 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): 9.84E-007 Pa (7.38E-009 mm Hg) Log Koa (Koawin est ): 6.836 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.05 Octanol/air (Koa) model: 1.68E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.000135 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.8504 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.834 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.15 Log Koc: 1.546 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 = 0.533 (BCF = 3.408) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 1.42E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5070 hours (211.3 days) Half-Life from Model Lake : 5.542E+004 hours (2309 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.178 1.56 1000 Water 36.3 360 1000 Soil 63.5 720 1000 Sediment 0.0912 3.24e+003 0 Persistence Time: 403 hr
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