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ChemSpider 2D Image | 2,3,4,5-Tetrahydropyridinium | C5H10N

2,3,4,5-Tetrahydropyridinium

  • Molecular FormulaC5H10N
  • Average mass84.139 Da
  • Monoisotopic mass84.080772 Da
  • ChemSpider ID15260010

  • Charge - Charge

More details:

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

2,3,4,5-Tetrahydropyridinium [ACD/IUPAC Name]
2,3,4,5-Tetrahydropyridinium [German] [ACD/IUPAC Name]
2,3,4,5-Tétrahydropyridinium [French] [ACD/IUPAC Name]
Pyridine, 2,3,4,5-tetrahydro-, conjugate acid [ACD/Index Name]

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

Density:
Boiling Point: 139.2±13.0 °C at 760 mmHg
Vapour Pressure: 8.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.1±3.0 kJ/mol
Flash Point: 29.1±20.7 °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: -0.21
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.31
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.39
ACD/KOC (pH 7.4): 52.42
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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  26.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  850.4
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2075.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.370E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -0.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7080
   Biowin2 (Non-Linear Model)     :   0.8615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0155  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5562
   Biowin6 (MITI Non-Linear Model):   0.7196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3955
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.29E+003 Pa (24.7 mm Hg)
  Log Koa (Koawin est  ): 3.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-010 
       Octanol/air (Koa) model:  4.26E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.29E-008 
       Mackay model           :  7.29E-008 
       Octanol/air (Koa) model:  3.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7742 E-12 cm3/molecule-sec
      Half-Life =     1.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.29E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 1.266 (BCF = 18.47)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.037  hours
    Half-Life from Model Lake :      87.77  hours   (3.657 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:               65.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.5            33           1000       
   Water     45              360          1000       
   Soil      37.2            720          1000       
   Sediment  0.34            3.24e+003    0          
     Persistence Time: 141 hr

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