3,6-Dimethoxy-1,2,4,5-tetrazine
COc1nnc(nn1)OC
InChI=1S/C4H6N4O2/c1-9-3-5-7-4(10-2)8-6-3/h1-2H3
ZNSCYDLNMURTGC-UHFFFAOYSA-N
CSID:9172322, http://www.chemspider.com/Chemical-Structure.9172322.html (accessed 04:03, 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) = -0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.53 (Adapted Stein & Brown method) Melting Pt (deg C): 90.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0024 (Modified Grain method) Subcooled liquid VP: 0.0102 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): 5502 log Kow used: -0.16 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.157E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.16 (KowWin est) Log Kaw used: -5.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9437 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7689 (weeks ) Biowin4 (Primary Survey Model) : 3.7969 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6806 Biowin6 (MITI Non-Linear Model): 0.7516 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0330 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): 1.36 Pa (0.0102 mm Hg) Log Koa (Koawin est ): 5.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E-006 Octanol/air (Koa) model: 2.94E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.97E-005 Mackay model : 0.000176 Octanol/air (Koa) model: 2.36E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0902 E-12 cm3/molecule-sec Half-Life = 3.461 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.536 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 83.84 Log Koc: 1.923 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: -0.16 (estimated) Volatilization from Water: Henry LC: 1.41E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4951 hours (206.3 days) Half-Life from Model Lake : 5.412E+004 hours (2255 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.1 83.1 1000 Water 41.7 360 1000 Soil 56.2 720 1000 Sediment 0.0767 3.24e+003 0 Persistence Time: 466 hr
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