4-Methylpyridazine
Cc1ccnnc1
InChI=1S/C5H6N2/c1-5-2-3-6-7-4-5/h2-4H,1H3
AIKUBOPKWKZULG-UHFFFAOYSA-N
CSID:120629, http://www.chemspider.com/Chemical-Structure.120629.html (accessed 16:44, Apr 16, 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) = 0.49 Log Kow (Exper. database match) = -0.32 Exper. Ref: Yamagami,C et al. (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 215.28 (Adapted Stein & Brown method) Melting Pt (deg C): 27.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.148 (Modified Grain method) BP (exp database): 98-100 @ 11 mm Hg deg C Subcooled liquid VP: 0.155 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): 2.279e+005 log Kow used: -0.32 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9037e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.042E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.32 (exp database) Log Kaw used: -3.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7574 Biowin2 (Non-Linear Model) : 0.9046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9163 (weeks ) Biowin4 (Primary Survey Model) : 3.6434 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4983 Biowin6 (MITI Non-Linear Model): 0.6169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1780 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): 20.7 Pa (0.155 mm Hg) Log Koa (Koawin est ): 3.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E-007 Octanol/air (Koa) model: 9.06E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.24E-006 Mackay model : 1.16E-005 Octanol/air (Koa) model: 7.25E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7364 E-12 cm3/molecule-sec Half-Life = 14.524 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.43E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.05 Log Koc: 1.463 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: -0.32 (expkow database) Volatilization from Water: Henry LC: 3.17E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 180.2 hours (7.507 days) Half-Life from Model Lake : 2047 hours (85.29 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.49 348 1000 Water 44.7 360 1000 Soil 47.7 720 1000 Sediment 0.0822 3.24e+003 0 Persistence Time: 375 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.49 Log Kow (Exper. database match) = -0.32 Exper. Ref: Yamagami,C et al. (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 215.28 (Adapted Stein & Brown method) Melting Pt (deg C): 27.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.148 (Modified Grain method) BP (exp database): 98-100 @ 11 mm Hg deg C Subcooled liquid VP: 0.155 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): 2.279e+005 log Kow used: -0.32 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9037e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.042E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.32 (exp database) Log Kaw used: -3.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7574 Biowin2 (Non-Linear Model) : 0.9046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9163 (weeks ) Biowin4 (Primary Survey Model) : 3.6434 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4983 Biowin6 (MITI Non-Linear Model): 0.6169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1780 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): 20.7 Pa (0.155 mm Hg) Log Koa (Koawin est ): 3.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E-007 Octanol/air (Koa) model: 9.06E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.24E-006 Mackay model : 1.16E-005 Octanol/air (Koa) model: 7.25E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7364 E-12 cm3/molecule-sec Half-Life = 14.524 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.43E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.05 Log Koc: 1.463 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: -0.32 (expkow database) Volatilization from Water: Henry LC: 3.17E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 180.2 hours (7.507 days) Half-Life from Model Lake : 2047 hours (85.29 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.49 348 1000 Water 44.7 360 1000 Soil 47.7 720 1000 Sediment 0.0822 3.24e+003 0 Persistence Time: 375 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.49 Log Kow (Exper. database match) = -0.32 Exper. Ref: Yamagami,C et al. (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 215.28 (Adapted Stein & Brown method) Melting Pt (deg C): 27.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.148 (Modified Grain method) BP (exp database): 98-100 @ 11 mm Hg deg C Subcooled liquid VP: 0.155 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): 2.279e+005 log Kow used: -0.32 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9037e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.042E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.32 (exp database) Log Kaw used: -3.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7574 Biowin2 (Non-Linear Model) : 0.9046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9163 (weeks ) Biowin4 (Primary Survey Model) : 3.6434 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4983 Biowin6 (MITI Non-Linear Model): 0.6169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1780 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): 20.7 Pa (0.155 mm Hg) Log Koa (Koawin est ): 3.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E-007 Octanol/air (Koa) model: 9.06E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.24E-006 Mackay model : 1.16E-005 Octanol/air (Koa) model: 7.25E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7364 E-12 cm3/molecule-sec Half-Life = 14.524 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.43E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.05 Log Koc: 1.463 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: -0.32 (expkow database) Volatilization from Water: Henry LC: 3.17E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 180.2 hours (7.507 days) Half-Life from Model Lake : 2047 hours (85.29 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.49 348 1000 Water 44.7 360 1000 Soil 47.7 720 1000 Sediment 0.0822 3.24e+003 0 Persistence Time: 375 hr
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