ChemSpider 2D Image | 4-(Ethoxycarbonyl)-1-methyl-1,2,3,6-tetrahydropyridinium | C9H16NO2

4-(Ethoxycarbonyl)-1-methyl-1,2,3,6-tetrahydropyridinium

  • Molecular FormulaC9H16NO2
  • Average mass170.228 Da
  • Monoisotopic mass170.117554 Da
  • ChemSpider ID1379374

  • Charge - Charge

More details:

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

4-(Ethoxycarbonyl)-1-methyl-1,2,3,6-tetrahydropyridinium [ACD/IUPAC Name]
4-(Ethoxycarbonyl)-1-methyl-1,2,3,6-tetrahydropyridinium [German] [ACD/IUPAC Name]
4-(Éthoxycarbonyl)-1-méthyl-1,2,3,6-tétrahydropyridinium [French] [ACD/IUPAC Name]
Pyridinium, 4-(ethoxycarbonyl)-1,2,3,6-tetrahydro-1-methyl- [ACD/Index Name]

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

ZINC02083188 [DBID]

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

Density:
Boiling Point: 229.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 101.1±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.16
Polar Surface Area: 31 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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0592  (Modified Grain method)
    Subcooled liquid VP: 0.0786 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):  5.175e+004
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3076e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.547E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -5.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6359
   Biowin2 (Non-Linear Model)     :   0.9215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5832
   Biowin6 (MITI Non-Linear Model):   0.6114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6336
 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):  10.5 Pa (0.0786 mm Hg)
  Log Koa (Koawin est  ): 6.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-007 
       Octanol/air (Koa) model:  1.7E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-005 
       Mackay model           :  2.29E-005 
       Octanol/air (Koa) model:  0.000136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.8605 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.071 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.21
      Log Koc:  1.992 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.280 (BCF = 1.904)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+004  hours   (481.6 days)
    Half-Life from Model Lake : 1.262E+005  hours   (5259 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.095           1.36         1000       
   Water     44.5            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 669 hr

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