2-amino-4,6-dimethyl-pyridine-3-carbonitrile
Cc1cc(nc(c1C#N)N)C
InChI=1S/C8H9N3/c1-5-3-6(2)11-8(10)7(5)4-9/h3H,1-2H3,(H2,10,11)
GCJFVYFSZCMYLU-UHFFFAOYSA-N
CSID:200737, http://www.chemspider.com/Chemical-Structure.200737.html (accessed 01:00, Dec 10, 2023)
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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.96 (Adapted Stein & Brown method) Melting Pt (deg C): 93.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000451 (Modified Grain method) Subcooled liquid VP: 0.00206 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): 1436 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.425e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.082E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -8.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7055 Biowin2 (Non-Linear Model) : 0.9598 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2927 (weeks-months) Biowin4 (Primary Survey Model) : 3.3060 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2459 Biowin6 (MITI Non-Linear Model): 0.0801 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3604 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): 0.275 Pa (0.00206 mm Hg) Log Koa (Koawin est ): 10.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E-005 Octanol/air (Koa) model: 0.0108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000394 Mackay model : 0.000873 Octanol/air (Koa) model: 0.463 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.8530 E-12 cm3/molecule-sec Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.164 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000634 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.61 Log Koc: 1.861 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 = 0.626 (BCF = 4.223) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 2.93E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.424E+007 hours (1.01E+006 days) Half-Life from Model Lake : 2.645E+008 hours (1.102E+007 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.000312 10.3 1000 Water 28.5 900 1000 Soil 71.4 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.28e+003 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.96 (Adapted Stein & Brown method) Melting Pt (deg C): 93.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000451 (Modified Grain method) Subcooled liquid VP: 0.00206 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): 1436 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.425e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.082E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -8.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7055 Biowin2 (Non-Linear Model) : 0.9598 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2927 (weeks-months) Biowin4 (Primary Survey Model) : 3.3060 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2459 Biowin6 (MITI Non-Linear Model): 0.0801 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3604 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): 0.275 Pa (0.00206 mm Hg) Log Koa (Koawin est ): 10.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E-005 Octanol/air (Koa) model: 0.0108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000394 Mackay model : 0.000873 Octanol/air (Koa) model: 0.463 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.8530 E-12 cm3/molecule-sec Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.164 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000634 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.61 Log Koc: 1.861 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 = 0.626 (BCF = 4.223) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 2.93E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.424E+007 hours (1.01E+006 days) Half-Life from Model Lake : 2.645E+008 hours (1.102E+007 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.000312 10.3 1000 Water 28.5 900 1000 Soil 71.4 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.28e+003 hr
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