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(1E)-4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-hydroxy-1-butene-1-diazonium
N#[N+]\C=C(\O)CCN2C(=O)c1ccccc1C2=O
InChI=1S/C12H9N3O3/c13-14-7-8(16)5-6-15-11(17)9-3-1-2-4-10(9)12(15)18/h1-4,7H,5-6H2/p+1/b8-7+
GHGVDCYDUFUJIN-BQYQJAHWSA-O
CSID:4833485, http://www.chemspider.com/Chemical-Structure.4833485.html (accessed 05:39, Jul 9, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.72 (Adapted Stein & Brown method) Melting Pt (deg C): 283.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-018 (Modified Grain method) Subcooled liquid VP: 3.11E-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): 915.9 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5637.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Imides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.16E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.484E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -10.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9438 Biowin2 (Non-Linear Model) : 0.8542 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8439 (weeks ) Biowin4 (Primary Survey Model) : 3.6681 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3086 Biowin6 (MITI Non-Linear Model): 0.1014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3052 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): 4.15E-013 Pa (3.11E-015 mm Hg) Log Koa (Koawin est ): 12.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.23E+006 Octanol/air (Koa) model: 0.411 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.8882 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.737 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 : 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 = 0.602 (BCF = 3.999) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 7.16E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.278E+009 hours (5.325E+007 days) Half-Life from Model Lake : 1.394E+010 hours (5.809E+008 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.286 3.04 1000 Water 33.7 360 1000 Soil 65.9 720 1000 Sediment 0.0901 3.24e+003 0 Persistence Time: 434 hr
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