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1-(Diaminomethylene)-2-[(3-nitro-6-oxo-2,4-cyclohexadien-1-ylidene)methyl]hydrazinium
NC(N)=[NH+]NC=C1C=C(C=CC1=O)[N+]([O-])=O
InChI=1S/C8H9N5O3/c9-8(10)12-11-4-5-3-6(13(15)16)1-2-7(5)14/h1-4,11H,(H4,9,10,12)/p+1
LXXSRTOUHBNQBU-UHFFFAOYSA-O
CSID:5171129, http://www.chemspider.com/Chemical-Structure.5171129.html (accessed 21:19, May 3, 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) = -2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.58 (Adapted Stein & Brown method) Melting Pt (deg C): 162.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.88E-007 (Modified Grain method) Subcooled liquid VP: 1.26E-005 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): 1e+006 log Kow used: -2.91 (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 Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.67E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.433E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.91 (KowWin est) Log Kaw used: -17.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6481 Biowin2 (Non-Linear Model) : 0.3512 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6835 (weeks-months) Biowin4 (Primary Survey Model) : 3.5035 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1906 Biowin6 (MITI Non-Linear Model): 0.0488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1501 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): 0.00168 Pa (1.26E-005 mm Hg) Log Koa (Koawin est ): 14.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00179 Octanol/air (Koa) model: 111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0606 Mackay model : 0.125 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.0000 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.035 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.256000 E-17 cm3/molecule-sec Half-Life = 4.477 Days (at 7E11 mol/cm3) Half-Life = 107.437 Hrs Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 229.6 Log Koc: 2.361 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: -2.91 (estimated) Volatilization from Water: Henry LC: 6.67E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.311E+016 hours (5.464E+014 days) Half-Life from Model Lake : 1.431E+017 hours (5.961E+015 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 1.01e-012 2.03 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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