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ChemSpider 2D Image | 3,4-Dimethoxypyridine | C7H9NO2

3,4-Dimethoxypyridine

  • Molecular FormulaC7H9NO2
  • Average mass139.152 Da
  • Monoisotopic mass139.063324 Da
  • ChemSpider ID716767

More details:

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

109613-93-6 [RN]
3,4-Dimethoxypyridin [German] [ACD/IUPAC Name]
3,4-Dimethoxypyridine [ACD/IUPAC Name]
3,4-Diméthoxypyridine [French] [ACD/IUPAC Name]
Pyridine, 3,4-dimethoxy- [ACD/Index Name]
"3,4-DIMETHOXYPYRIDINE"
"3,4-DIMETHOXYPYRIDINE"|"3,4-DIMETHOXYPYRIDINE"
[109613-93-6] [RN]
3 4-dimethoxypyridine
3,4-dimethoxy-pyridine
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 202.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.1±3.0 kJ/mol
    Flash Point: 72.9±12.0 °C
    Index of Refraction: 1.489
    Molar Refractivity: 37.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.15
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 3.70
    ACD/KOC (pH 7.4): 86.15
    Polar Surface Area: 31 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 33.7±3.0 dyne/cm
    Molar Volume: 130.7±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.289  (Modified Grain method)
    Subcooled liquid VP: 0.303 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):  3.488e+004
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96417 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-008  atm-m3/mole
   Group Method:   3.97E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -5.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7905
   Biowin2 (Non-Linear Model)     :   0.9800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7825  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6806
   Biowin6 (MITI Non-Linear Model):   0.7490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3877
 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):  40.4 Pa (0.303 mm Hg)
  Log Koa (Koawin est  ): 6.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-008 
       Octanol/air (Koa) model:  6.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.68E-006 
       Mackay model           :  5.94E-006 
       Octanol/air (Koa) model:  5.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1889 E-12 cm3/molecule-sec
      Half-Life =     2.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.58
      Log Koc:  1.932 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      175.2  hours   (7.299 days)
    Half-Life from Model Lake :       2010  hours   (83.75 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.77            49.5         1000       
   Water     52.2            900          1000       
   Soil      44.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 567 hr

    Click to predict properties on the Chemicalize site


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