- Charge
- Double-bond stereo
(Z)-2-Hydroxy-2-[(1-methoxy-1-oxo-2-hexanyl)amino]ethenediazonium
CCCCC(N/C(/O)=C/[N+]#N)C(=O)OC
InChI=1S/C9H15N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h6-7,12H,3-5H2,1-2H3/p+1/b8-6-
MKAAKOISGFVECA-VURMDHGXSA-O
CSID:5257302, http://www.chemspider.com/Chemical-Structure.5257302.html (accessed 05:52, Apr 20, 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) = 0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.70 (Adapted Stein & Brown method) Melting Pt (deg C): 209.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-012 (Modified Grain method) Subcooled liquid VP: 2.91E-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): 1.498e+004 log Kow used: 0.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Diazoniums Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.003E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.46 (KowWin est) Log Kaw used: -7.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3945 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3731 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2527 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7415 Biowin6 (MITI Non-Linear Model): 0.6755 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4193 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.88E-008 Pa (2.91E-010 mm Hg) Log Koa (Koawin est ): 7.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 77.3 Octanol/air (Koa) model: 1.1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.000882 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.6632 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.215 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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]: Total Kb for pH > 8 at 25 deg C : 1.561E-003 L/mol-sec Kb Half-Life at pH 8: 14.070 years Kb Half-Life at pH 7: 140.699 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.46 (estimated) Volatilization from Water: Henry LC: 1.57E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.459E+005 hours (2.274E+004 days) Half-Life from Model Lake : 5.955E+006 hours (2.481E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.399 2.39 1000 Water 40.9 208 1000 Soil 58.6 416 1000 Sediment 0.0727 1.87e+003 0 Persistence Time: 253 hr
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