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- Charge
- Double-bond stereo
(2E,5E)-2,4-Dihydroxy-2,5-heptadiene-3-diazonium
N#[N+]\C(=C(\O)C)C(O)/C=C/C
InChI=1S/C7H10N2O2/c1-3-4-6(11)7(9-8)5(2)10/h3-4,6,11H,1-2H3/p+1/b4-3+,7-5+
MAUVRRWJTHIYGR-BDWKERMESA-O
CSID:9963089, http://www.chemspider.com/Chemical-Structure.9963089.html (accessed 03:33, Jul 4, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.74 (Adapted Stein & Brown method) Melting Pt (deg C): 195.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-011 (Modified Grain method) Subcooled liquid VP: 8.98E-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): 6839 log Kow used: 1.20 (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: Diazoniums Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.359E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -5.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1450 Biowin2 (Non-Linear Model) : 0.9845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2006 (weeks ) Biowin4 (Primary Survey Model) : 3.9260 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5593 Biowin6 (MITI Non-Linear Model): 0.5052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3692 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): 1.2E-007 Pa (8.98E-010 mm Hg) Log Koa (Koawin est ): 6.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.1 Octanol/air (Koa) model: 4.55E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 3.64E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.7420 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 137.3420 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.989 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.935 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (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 = 0.222 (BCF = 1.666) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 2.09E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3491 hours (145.5 days) Half-Life from Model Lake : 3.819E+004 hours (1591 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.106 0.802 1000 Water 41.8 360 1000 Soil 58.1 720 1000 Sediment 0.0879 3.24e+003 0 Persistence Time: 370 hr
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