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(1E)-5-[Allyl(phenyl)amino]-2-hydroxy-5-oxo-1-pentene-1-diazonium
O=C(N(c1ccccc1)C\C=C)CCC(/O)=C\[N+]#N
InChI=1S/C14H15N3O2/c1-2-10-17(12-6-4-3-5-7-12)14(19)9-8-13(18)11-16-15/h2-7,11H,1,8-10H2/p+1/b13-11+
AFSBHJWGMFHNLU-ACCUITESSA-O
CSID:8666776, http://www.chemspider.com/Chemical-Structure.8666776.html (accessed 22:48, Jun 15, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.24 (Adapted Stein & Brown method) Melting Pt (deg C): 250.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-015 (Modified Grain method) Subcooled liquid VP: 6.14E-013 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): 455.7 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8783.2 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 : 5.29E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.633E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -9.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.615 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2754 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7806 (weeks ) Biowin4 (Primary Survey Model) : 3.8581 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4696 Biowin6 (MITI Non-Linear Model): 0.2559 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3345 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): 8.19E-011 Pa (6.14E-013 mm Hg) Log Koa (Koawin est ): 11.615 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66E+004 Octanol/air (Koa) model: 0.101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.89 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.3301 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.292 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 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 : 76.83 Log Koc: 1.886 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 = 0.805 (BCF = 6.38) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 5.29E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.779E+008 hours (7.412E+006 days) Half-Life from Model Lake : 1.94E+009 hours (8.085E+007 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 0.205 2.12 1000 Water 30.9 360 1000 Soil 68.8 720 1000 Sediment 0.104 3.24e+003 0 Persistence Time: 443 hr
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