ChemSpider 2D Image | 2,6-Dimethoxypyridine | C7H9NO2

2,6-Dimethoxypyridine

  • Molecular FormulaC7H9NO2
  • Average mass139.152 Da
  • Monoisotopic mass139.063324 Da
  • ChemSpider ID72600

More details:






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

2,6-Dimethoxy pyridine
2,6-Dimethoxypyridin [German] [ACD/IUPAC Name]
2,6-Dimethoxypyridine [ACD/IUPAC Name]
2,6-Diméthoxypyridine [French] [ACD/IUPAC Name]
228-334-4 [EINECS]
6231-18-1 [RN]
MFCD00006266 [MDL number]
Pyridine, 2,6-dimethoxy- [ACD/Index Name]
"PYRIDINE, 2,6-DIMETHOXY-"
"PYRIDINE, 2,6-DIMETHOXY-"|"2,6-DIMETHOXYPYRIDINE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
D137006_ALDRICH [DBID]
ZINC00404371 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 178.7±20.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 61.7±0.0 °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: 1.80
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.67
ACD/KOC (pH 5.5): 176.60
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.67
ACD/KOC (pH 7.4): 176.62
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) =  1.88
    Log Kow (Exper. database match) =  2.30
       Exper. Ref:  Pomona (1987)

 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):  0.879  (Modified Grain method)
    BP  (exp database):  179 deg C
    Subcooled liquid VP: 0.921 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):  916.7
       log Kow used: 2.30 (expkow database)
       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 :   2.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (exp database)
  Log Kaw used:  -4.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.377
      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):  123 Pa (0.921 mm Hg)
  Log Koa (Koawin est  ): 6.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-008 
       Octanol/air (Koa) model:  5.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.82E-007 
       Mackay model           :  1.95E-006 
       Octanol/air (Koa) model:  4.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6620 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.84
      Log Koc:  1.923 

 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 = 1.071 (BCF = 11.78)
       log Kow used: 2.30 (expkow database)

 Volatilization from Water:
    Henry LC:  2.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      338.1  hours   (14.09 days)
    Half-Life from Model Lake :       3787  hours   (157.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.75  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.293           5.5          1000       
   Water     25.9            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  0.151           8.1e+003     0          
     Persistence Time: 877 hr




                    

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