ChemSpider 2D Image | 1-(Cyclopropylmethyl)pyridinium | C9H12N

1-(Cyclopropylmethyl)pyridinium

  • Molecular FormulaC9H12N
  • Average mass134.198 Da
  • Monoisotopic mass134.096420 Da
  • ChemSpider ID2544787
  • Charge - Charge


More details:






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

1-(Cyclopropylmethyl)pyridinium [German] [ACD/IUPAC Name]
1-(Cyclopropylmethyl)pyridinium [ACD/IUPAC Name]
1-(Cyclopropylméthyl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-(cyclopropylmethyl)- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -3.53
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 4 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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.331  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  493
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7870.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -2.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6837
   Biowin2 (Non-Linear Model)     :   0.7508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9026  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4553
   Biowin6 (MITI Non-Linear Model):   0.5063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1843
 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):  40.4 Pa (0.303 mm Hg)
  Log Koa (Koawin est  ): 4.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-008 
       Octanol/air (Koa) model:  1.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.68E-006 
       Mackay model           :  5.94E-006 
       Octanol/air (Koa) model:  1.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6475 E-12 cm3/molecule-sec
      Half-Life =     6.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  359
      Log Koc:  2.555 

 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 = 1.332 (BCF = 21.49)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000155 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.558  hours
    Half-Life from Model Lake :      157.8  hours   (6.574 days)

 Removal In Wastewater Treatment:
    Total removal:              10.39  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.30  percent
    Total to Air:                7.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.65            156          1000       
   Water     22.4            360          1000       
   Soil      69.8            720          1000       
   Sediment  0.196           3.24e+003    0          
     Persistence Time: 411 hr




                    

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