ChemSpider 2D Image | 1-Methoxy-3-methylpyridinium | C7H10NO

1-Methoxy-3-methylpyridinium

  • Molecular FormulaC7H10NO
  • Average mass124.160 Da
  • Monoisotopic mass124.075691 Da
  • ChemSpider ID2679189

  • Charge - Charge

More details:

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

1-Methoxy-3-methylpyridinium [German] [ACD/IUPAC Name]
1-Methoxy-3-methylpyridinium [ACD/IUPAC Name]
1-Méthoxy-3-méthylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-methoxy-3-methyl- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 13 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5788
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87250 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.907E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7431
   Biowin2 (Non-Linear Model)     :   0.8609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8499  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4175
   Biowin6 (MITI Non-Linear Model):   0.4374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0030
 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):  125 Pa (0.934 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.7E-007 
       Mackay model           :  1.93E-006 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9315 E-12 cm3/molecule-sec
      Half-Life =     5.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.3
      Log Koc:  2.223 

 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 = 0.403 (BCF = 2.53)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      23.58  hours
    Half-Life from Model Lake :      350.6  hours   (14.61 days)

 Removal In Wastewater Treatment:
    Total removal:               3.50  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                1.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.53            133          1000       
   Water     37.6            360          1000       
   Soil      54.8            720          1000       
   Sediment  0.0864          3.24e+003    0          
     Persistence Time: 361 hr

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