- Charge
4-[3,5-Bis(6-oxo-2,4-cyclohexadien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoate
c1cc(ccc1C(=O)[O-])N2C(=C3C=CC=CC3=O)NC(=C4C=CC=CC4=O)N2
InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,22-23H,(H,27,28)/p-1
FMSOAWSKCWYLBB-UHFFFAOYSA-M
CSID:21239607, http://www.chemspider.com/Chemical-Structure.21239607.html (accessed 20:46, Apr 19, 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) = 0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.72 (Adapted Stein & Brown method) Melting Pt (deg C): 259.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-013 (Modified Grain method) Subcooled liquid VP: 7.06E-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): 1005 log Kow used: 0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19739 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Hydrazines-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.386E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (KowWin est) Log Kaw used: -15.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9141 Biowin2 (Non-Linear Model) : 0.5825 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4414 (weeks-months) Biowin4 (Primary Survey Model) : 3.3156 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0435 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4747 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): 9.41E-009 Pa (7.06E-011 mm Hg) Log Koa (Koawin est ): 15.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 319 Octanol/air (Koa) model: 2.4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.9855 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 Hrs 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 201.1 Log Koc: 2.303 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: 0.76 (estimated) Volatilization from Water: Henry LC: 1.44E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.856E+013 hours (3.273E+012 days) Half-Life from Model Lake : 8.571E+014 hours (3.571E+013 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 4.31e-006 1.14 1000 Water 42.9 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.087 8.1e+003 0 Persistence Time: 1.02e+003 hr
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