ChemSpider 2D Image | 3,5-Dimethylpyridinium | C7H10N

3,5-Dimethylpyridinium

  • Molecular FormulaC7H10N
  • Average mass108.160 Da
  • Monoisotopic mass108.080772 Da
  • ChemSpider ID3134082

  • Charge - Charge

More details:

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

3,5-Dimethylpyridinium [German] [ACD/IUPAC Name]
3,5-Dimethylpyridinium [ACD/IUPAC Name]
3,5-Diméthylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 3,5-dimethyl- [ACD/Index Name]

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

Density:
Boiling Point: 170.7±9.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.5±0.0 kJ/mol
Flash Point: 53.3±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 3.87
ACD/KOC (pH 5.5): 66.93
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.46
ACD/KOC (pH 7.4): 198.04
Polar Surface Area: 14 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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2635
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -3.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.354
      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):   2.8104  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4979
   Biowin6 (MITI Non-Linear Model):   0.5934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1938
 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):  327 Pa (2.45 mm Hg)
  Log Koa (Koawin est  ): 5.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-009 
       Octanol/air (Koa) model:  5.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.32E-007 
       Mackay model           :  7.35E-007 
       Octanol/air (Koa) model:  4.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7936 E-12 cm3/molecule-sec
      Half-Life =     3.829 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.58
      Log Koc:  1.937 

 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 = 0.762 (BCF = 5.785)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      71.95  hours   (2.998 days)
    Half-Life from Model Lake :      872.1  hours   (36.34 days)

 Removal In Wastewater Treatment:
    Total removal:               2.63  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.72            91.9         1000       
   Water     31.9            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 422 hr

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