- Double-bond stereo
(E)-1-[(2-Amino-2-oxoethyl)amino]-2-diazonioethenolate
C(C(=O)N)N/C(=C\[N+]#N)/[O-]
InChI=1S/C4H6N4O2/c5-3(9)1-7-4(10)2-8-6/h2,7H,1H2,(H2-,5,9,10)/b4-2+
LENFLIFRCQIYRZ-DUXPYHPUSA-N
CSID:4588383, http://www.chemspider.com/Chemical-Structure.4588383.html (accessed 02:50, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.36 (Adapted Stein & Brown method) Melting Pt (deg C): 220.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-013 (Modified Grain method) Subcooled liquid VP: 5.89E-011 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): 6.201e+005 log Kow used: -2.57 (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 Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.467E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.57 (KowWin est) Log Kaw used: -11.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3559 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0375 (weeks ) Biowin4 (Primary Survey Model) : 4.0627 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6870 Biowin6 (MITI Non-Linear Model): 0.6053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2703 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): 7.85E-009 Pa (5.89E-011 mm Hg) Log Koa (Koawin est ): 9.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 382 Octanol/air (Koa) model: 0.000502 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0386 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.9387 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.247 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 : 1.363 Log Koc: 0.134 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 = 0.500 (BCF = 3.162) log Kow used: -2.57 (estimated) Volatilization from Water: Henry LC: 3.22E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.175E+010 hours (9.064E+008 days) Half-Life from Model Lake : 2.373E+011 hours (9.888E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0156 2.45 1000 Water 39.4 360 1000 Soil 60.5 720 1000 Sediment 0.0721 3.24e+003 0 Persistence Time: 562 hr
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