- Charge
[Methylenebis(1-pyridinyl-4-ylidenemethylylidene)]bis(oxoammonium)
C1=CN(C=CC1=C[NH+]=O)CN2C=CC(=C[NH+]=O)C=C2
InChI=1S/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2
CMMIGIRGSXYBDN-UHFFFAOYSA-P
CSID:4590390, http://www.chemspider.com/Chemical-Structure.4590390.html (accessed 16:28, Apr 20, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.13 (Adapted Stein & Brown method) Melting Pt (deg C): 136.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-005 (Modified Grain method) Subcooled liquid VP: 0.000252 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): 64.31 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5681.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.73E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.857E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -7.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2150 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1233 (months ) Biowin4 (Primary Survey Model) : 2.9020 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1086 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0229 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): 0.0336 Pa (0.000252 mm Hg) Log Koa (Koawin est ): 10.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E-005 Octanol/air (Koa) model: 0.00627 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00321 Mackay model : 0.00709 Octanol/air (Koa) model: 0.334 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 369.1477 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.862 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.970000 E-17 cm3/molecule-sec Half-Life = 0.582 Days (at 7E11 mol/cm3) Half-Life = 13.961 Hrs Fraction sorbed to airborne particulates (phi): 0.00515 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.818E+004 Log Koc: 4.582 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 = 1.582 (BCF = 38.19) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 8.73E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.074E+006 hours (4.473E+004 days) Half-Life from Model Lake : 1.171E+007 hours (4.88E+005 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 0.0037 0.662 1000 Water 11.9 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.271 1.3e+004 0 Persistence Time: 2.34e+003 hr
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