ChemSpider 2D Image | 1-(3-Fluoro-4-methoxybenzyl)-2,3-dimethylpyridinium | C15H17FNO

1-(3-Fluoro-4-methoxybenzyl)-2,3-dimethylpyridinium

  • Molecular FormulaC15H17FNO
  • Average mass246.299 Da
  • Monoisotopic mass246.128876 Da
  • ChemSpider ID7120612
  • Charge - Charge


More details:






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

1-(3-Fluor-4-methoxybenzyl)-2,3-dimethylpyridinium [German] [ACD/IUPAC Name]
1-(3-Fluoro-4-methoxybenzyl)-2,3-dimethylpyridinium [ACD/IUPAC Name]
1-(3-Fluoro-4-méthoxybenzyl)-2,3-diméthylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethyl- [ACD/Index Name]

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

ZINC07713820 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.58
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.07
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.07
Polar Surface Area: 13 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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00039 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):  4.041
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.277E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -4.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0615
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0401  (months      )
   Biowin4 (Primary Survey Model) :   3.4459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2689
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3889
 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):  0.052 Pa (0.00039 mm Hg)
  Log Koa (Koawin est  ): 8.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77E-005 
       Octanol/air (Koa) model:  0.000162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00208 
       Mackay model           :  0.00459 
       Octanol/air (Koa) model:  0.0128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0627 E-12 cm3/molecule-sec
      Half-Life =     0.887 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00334 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.633E+004
      Log Koc:  4.560 

 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 = 2.715 (BCF = 519.2)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      902.5  hours   (37.6 days)
    Half-Life from Model Lake :       9977  hours   (415.7 days)

 Removal In Wastewater Treatment:
    Total removal:              52.85  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.33  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.393           21.3         1000       
   Water     11.7            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  10.1            1.3e+004     0          
     Persistence Time: 1.87e+003 hr




                    

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