4,6-Dimethylpyrimidine
Cc1cc(ncn1)C
InChI=1S/C6H8N2/c1-5-3-6(2)8-4-7-5/h3-4H,1-2H3
LSBIUXKNVUBKRI-UHFFFAOYSA-N
CSID:14522, http://www.chemspider.com/Chemical-Structure.14522.html (accessed 16:38, Apr 18, 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) = 1.03 Log Kow (Exper. database match) = 0.62 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 168.64 (Adapted Stein & Brown method) Melting Pt (deg C): 25.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63 (Mean VP of Antoine & Grain methods) MP (exp database): 25 deg C BP (exp database): 159 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.26e+004 log Kow used: 0.62 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65250 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.55E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.148E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (exp database) Log Kaw used: -3.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8054 Biowin2 (Non-Linear Model) : 0.9326 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8105 (weeks ) Biowin4 (Primary Survey Model) : 3.5547 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4898 Biowin6 (MITI Non-Linear Model): 0.5642 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0983 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): 320 Pa (2.4 mm Hg) Log Koa (Koawin est ): 4.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.37E-009 Octanol/air (Koa) model: 7.05E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.39E-007 Mackay model : 7.5E-007 Octanol/air (Koa) model: 5.64E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.8395 E-12 cm3/molecule-sec Half-Life = 5.815 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 69.775 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.44E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 47.05 Log Koc: 1.673 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: 0.62 (expkow database) Volatilization from Water: Henry LC: 3.55E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 172.6 hours (7.19 days) Half-Life from Model Lake : 1970 hours (82.07 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.19 140 1000 Water 43.8 360 1000 Soil 49.9 720 1000 Sediment 0.0833 3.24e+003 0 Persistence Time: 372 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.03 Log Kow (Exper. database match) = 0.62 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 168.64 (Adapted Stein & Brown method) Melting Pt (deg C): 25.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63 (Mean VP of Antoine & Grain methods) MP (exp database): 25 deg C BP (exp database): 159 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.26e+004 log Kow used: 0.62 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65250 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.55E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.148E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (exp database) Log Kaw used: -3.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8054 Biowin2 (Non-Linear Model) : 0.9326 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8105 (weeks ) Biowin4 (Primary Survey Model) : 3.5547 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4898 Biowin6 (MITI Non-Linear Model): 0.5642 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0983 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): 320 Pa (2.4 mm Hg) Log Koa (Koawin est ): 4.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.37E-009 Octanol/air (Koa) model: 7.05E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.39E-007 Mackay model : 7.5E-007 Octanol/air (Koa) model: 5.64E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.8395 E-12 cm3/molecule-sec Half-Life = 5.815 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 69.775 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.44E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 47.05 Log Koc: 1.673 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: 0.62 (expkow database) Volatilization from Water: Henry LC: 3.55E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 172.6 hours (7.19 days) Half-Life from Model Lake : 1970 hours (82.07 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.19 140 1000 Water 43.8 360 1000 Soil 49.9 720 1000 Sediment 0.0833 3.24e+003 0 Persistence Time: 372 hr
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