ChemSpider 2D Image | 3,4-Dimethoxy-2-methylpyridine | C8H11NO2

3,4-Dimethoxy-2-methylpyridine

  • Molecular FormulaC8H11NO2
  • Average mass153.178 Da
  • Monoisotopic mass153.078979 Da
  • ChemSpider ID555268

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

107512-35-6 [RN]
3,4-Dimethoxy-2-methylpyridin [German] [ACD/IUPAC Name]
3,4-Dimethoxy-2-methylpyridine [ACD/IUPAC Name]
3,4-Diméthoxy-2-méthylpyridine [French] [ACD/IUPAC Name]
Pyridine, 3,4-dimethoxy-2-methyl- [ACD/Index Name]
DS-20075
MFCD16610899

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 211.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.0±3.0 kJ/mol
    Flash Point: 76.5±16.2 °C
    Index of Refraction: 1.491
    Molar Refractivity: 42.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): -0.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 1.71
    ACD/KOC (pH 7.4): 35.00
    Polar Surface Area: 31 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 33.1±3.0 dyne/cm
    Molar Volume: 146.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  1.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  221.10  (Adapted Stein & Brown method)
        Melting Pt (deg C):  35.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0939  (Modified Grain method)
        Subcooled liquid VP: 0.115 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):  1.035e+004
           log Kow used: 1.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  31659 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.72E-008  atm-m3/mole
       Group Method:   5.48E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.829E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.00  (KowWin est)
      Log Kaw used:  -5.954  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.954
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8385
       Biowin2 (Non-Linear Model)     :   0.9862
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4554  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6937  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6721
       Biowin6 (MITI Non-Linear Model):   0.7058
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1114
     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):  15.3 Pa (0.115 mm Hg)
      Log Koa (Koawin est  ): 6.954
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.96E-007 
           Octanol/air (Koa) model:  2.21E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  7.07E-006 
           Mackay model           :  1.57E-005 
           Octanol/air (Koa) model:  0.000177 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.0099 E-12 cm3/molecule-sec
          Half-Life =     0.971 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.658 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.14E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  141.5
          Log Koc:  2.151 
    
     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: 1.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.48E-006 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      133.5  hours   (5.562 days)
        Half-Life from Model Lake :       1560  hours   (65 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.19  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  percent
        Total to Air:                0.31  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.7             23.3         1000       
       Water     49.1            900          1000       
       Soil      49.1            1.8e+003     1000       
       Sediment  0.104           8.1e+003     0          
         Persistence Time: 577 hr
    
    
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  1.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  221.10  (Adapted Stein & Brown method)
        Melting Pt (deg C):  35.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0939  (Modified Grain method)
        Subcooled liquid VP: 0.115 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):  1.035e+004
           log Kow used: 1.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  31659 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.72E-008  atm-m3/mole
       Group Method:   5.48E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.829E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.00  (KowWin est)
      Log Kaw used:  -5.954  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.954
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8385
       Biowin2 (Non-Linear Model)     :   0.9862
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4554  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6937  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6721
       Biowin6 (MITI Non-Linear Model):   0.7058
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1114
     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):  15.3 Pa (0.115 mm Hg)
      Log Koa (Koawin est  ): 6.954
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.96E-007 
           Octanol/air (Koa) model:  2.21E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  7.07E-006 
           Mackay model           :  1.57E-005 
           Octanol/air (Koa) model:  0.000177 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.0099 E-12 cm3/molecule-sec
          Half-Life =     0.971 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.658 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.14E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  141.5
          Log Koc:  2.151 
    
     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: 1.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.48E-006 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      133.5  hours   (5.562 days)
        Half-Life from Model Lake :       1560  hours   (65 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.19  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  percent
        Total to Air:                0.31  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.7             23.3         1000       
       Water     49.1            900          1000       
       Soil      49.1            1.8e+003     1000       
       Sediment  0.104           8.1e+003     0          
         Persistence Time: 577 hr
    
    
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  1.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  221.10  (Adapted Stein & Brown method)
        Melting Pt (deg C):  35.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0939  (Modified Grain method)
        Subcooled liquid VP: 0.115 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):  1.035e+004
           log Kow used: 1.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  31659 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.72E-008  atm-m3/mole
       Group Method:   5.48E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.829E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.00  (KowWin est)
      Log Kaw used:  -5.954  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.954
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8385
       Biowin2 (Non-Linear Model)     :   0.9862
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4554  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6937  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6721
       Biowin6 (MITI Non-Linear Model):   0.7058
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1114
     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):  15.3 Pa (0.115 mm Hg)
      Log Koa (Koawin est  ): 6.954
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.96E-007 
           Octanol/air (Koa) model:  2.21E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  7.07E-006 
           Mackay model           :  1.57E-005 
           Octanol/air (Koa) model:  0.000177 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.0099 E-12 cm3/molecule-sec
          Half-Life =     0.971 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.658 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.14E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  141.5
          Log Koc:  2.151 
    
     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: 1.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.48E-006 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      133.5  hours   (5.562 days)
        Half-Life from Model Lake :       1560  hours   (65 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.19  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  percent
        Total to Air:                0.31  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.7             23.3         1000       
       Water     49.1            900          1000       
       Soil      49.1            1.8e+003     1000       
       Sediment  0.104           8.1e+003     0          
         Persistence Time: 577 hr
    
    
    
    
                        

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