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(Z)-2-hydroxy-4-methyl-pent-1-ene-1-diazonium
[CH2][C]([CH2])[CH]C(=C[N+]#N)O
InChI=1S/C6H6N2O/c1-5(2)3-6(9)4-8-7/h3-4H,1-2H2/p+1
XZRXIJMSHXPXFJ-UHFFFAOYSA-O
CSID:9229622, http://www.chemspider.com/Chemical-Structure.9229622.html (accessed 02:26, May 7, 2024)
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.03 (Adapted Stein & Brown method) Melting Pt (deg C): 167.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-009 (Modified Grain method) Subcooled liquid VP: 8.77E-008 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): 2150 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76193 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 : 4.14E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.288E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -3.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9996 Biowin2 (Non-Linear Model) : 0.9686 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1026 (weeks ) Biowin4 (Primary Survey Model) : 3.8370 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5247 Biowin6 (MITI Non-Linear Model): 0.5563 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3359 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): 1.17E-005 Pa (8.77E-008 mm Hg) Log Koa (Koawin est ): 5.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.257 Octanol/air (Koa) model: 1.21E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 9.64E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.1496 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.286 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): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.476 Log Koc: 0.928 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 = 0.781 (BCF = 6.035) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 4.14E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 160.6 hours (6.693 days) Half-Life from Model Lake : 1847 hours (76.95 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 percent Total to Air: 0.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.373 3.84 1000 Water 31.1 360 1000 Soil 68.4 720 1000 Sediment 0.101 3.24e+003 0 Persistence Time: 439 hr
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