Try beta.chemspider
Dipyrido[1,2-b:1',2'-e][1,2,4,5]tetrazine
C1=CC2=NN3C=CC=CC3=NN2C=C1
InChI=1S/C10H8N4/c1-3-7-13-9(5-1)11-14-8-4-2-6-10(14)12-13/h1-8H
FOYHPARJNQELAD-UHFFFAOYSA-N
CSID:120454, http://www.chemspider.com/Chemical-Structure.120454.html (accessed 05:45, Apr 24, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 308.37 (Adapted Stein & Brown method) Melting Pt (deg C): 112.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000173 (Modified Grain method) Subcooled liquid VP: 0.00125 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): 2369 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.770E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -6.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6599 Biowin2 (Non-Linear Model) : 0.5970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7921 (weeks ) Biowin4 (Primary Survey Model) : 3.5820 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2137 Biowin6 (MITI Non-Linear Model): 0.0715 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2479 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): 0.167 Pa (0.00125 mm Hg) Log Koa (Koawin est ): 7.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E-005 Octanol/air (Koa) model: 1.94E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00065 Mackay model : 0.00144 Octanol/air (Koa) model: 0.00155 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.4000 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.753 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.620000 E-17 cm3/molecule-sec Half-Life = 0.707 Days (at 7E11 mol/cm3) Half-Life = 16.978 Hrs Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6500 Log Koc: 3.813 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 = 0.513 (BCF = 3.261) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 1.18E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.734E+004 hours (2806 days) Half-Life from Model Lake : 7.348E+005 hours (3.061E+004 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.0993 1.38 1000 Water 33.3 360 1000 Soil 66.5 720 1000 Sediment 0.0828 3.24e+003 0 Persistence Time: 471 hr
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