Pyrido[3,4-d]pyridazine 2-oxide
[O-][n+]1ncc2c(c1)ccnc2 CopyCopied
InChI=1S/C7H5N3O/c11-10-5-6-1-2-8-3-7(6)4-9-10/h1-5H CopyCopied
FCTKKVJFTOQIOV-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
Pyrido[3,4-d]pyridazine 2-oxide [ACD/IUPAC Name]
pyrido[3,4-d]pyridazine, 2-oxide
162022-85-7 [RN]
2-Oxide pyrido(3,4-d)pyridazine
Pyrido(3,4-d)pyridazine 2-oxide
CCRIS 7341 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.72 (Adapted Stein & Brown method) Melting Pt (deg C): 100.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000102 (Modified Grain method) Subcooled liquid VP: 0.000559 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): 1.666e+005 log Kow used: -0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5179 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.193E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6770 Biowin2 (Non-Linear Model) : 0.7120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8718 (weeks ) Biowin4 (Primary Survey Model) : 3.6340 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3125 Biowin6 (MITI Non-Linear Model): 0.2404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3589 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): 0.0745 Pa (0.000559 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00145 Mackay model : 0.00321 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1400 E-12 cm3/molecule-sec Half-Life = 9.382 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 112.589 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00233 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 322.6 Log Koc: 2.509 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: -0.39 (estimated) Volatilization from Water: Henry LC: 1.19E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.971E+006 hours (2.488E+005 days) Half-Life from Model Lake : 6.514E+007 hours (2.714E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00281 225 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.72 (Adapted Stein & Brown method) Melting Pt (deg C): 100.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000102 (Modified Grain method) Subcooled liquid VP: 0.000559 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): 1.666e+005 log Kow used: -0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5179 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.193E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6770 Biowin2 (Non-Linear Model) : 0.7120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8718 (weeks ) Biowin4 (Primary Survey Model) : 3.6340 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3125 Biowin6 (MITI Non-Linear Model): 0.2404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3589 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): 0.0745 Pa (0.000559 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00145 Mackay model : 0.00321 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1400 E-12 cm3/molecule-sec Half-Life = 9.382 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 112.589 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00233 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 322.6 Log Koc: 2.509 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: -0.39 (estimated) Volatilization from Water: Henry LC: 1.19E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.971E+006 hours (2.488E+005 days) Half-Life from Model Lake : 6.514E+007 hours (2.714E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00281 225 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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