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ChemSpider 2D Image | 3-Ethylpyridinium | C7H10N

3-Ethylpyridinium

  • Molecular FormulaC7H10N
  • Average mass108.160 Da
  • Monoisotopic mass108.080772 Da
  • ChemSpider ID4416348
  • Charge - Charge


More details:






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

3-Ethylpyridinium [ACD/IUPAC Name]
3-Ethylpyridinium [German] [ACD/IUPAC Name]
3-Éthylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 3-ethyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 165.8±3.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.6±3.0 kJ/mol
Flash Point: 48.9±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 4.54
ACD/KOC (pH 5.5): 82.34
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.77
ACD/KOC (pH 7.4): 177.16
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) =  1.84
    Log Kow (Exper. database match) =  1.66
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -76.9 deg C
    BP  (exp database):  165 deg C
    VP  (exp database):  2.53E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.478e+004
       log Kow used: 1.66 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-005  atm-m3/mole
   Group Method:   9.96E-006  atm-m3/mole
   Exper Database: 1.04E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.293E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (exp database)
  Log Kaw used:  -3.371  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5966
   Biowin2 (Non-Linear Model)     :   0.6049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3374
   Biowin6 (MITI Non-Linear Model):   0.3425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8941
 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):  337 Pa (2.53 mm Hg)
  Log Koa (Koawin est  ): 5.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-009 
       Octanol/air (Koa) model:  2.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.21E-007 
       Mackay model           :  7.11E-007 
       Octanol/air (Koa) model:  2.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0207 E-12 cm3/molecule-sec
      Half-Life =     5.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.16E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.3
      Log Koc:  2.014 

 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 = 0.578 (BCF = 3.786)
       log Kow used: 1.66 (expkow database)

 Volatilization from Water:
    Henry LC:  1.04E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      59.33  hours   (2.472 days)
    Half-Life from Model Lake :      734.1  hours   (30.59 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.67            127          1000       
   Water     37.4            900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 687 hr




                    

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