ChemSpider 2D Image | 1-(2,2-Diethoxyethyl)-4-methyl-2,6-diphenylpyridinium | C24H28NO2

1-(2,2-Diethoxyethyl)-4-methyl-2,6-diphenylpyridinium

  • Molecular FormulaC24H28NO2
  • Average mass362.484 Da
  • Monoisotopic mass362.211456 Da
  • ChemSpider ID2947784

  • Charge - Charge

More details:

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

1-(2,2-Diethoxyethyl)-4-methyl-2,6-diphenylpyridinium [German] [ACD/IUPAC Name]
1-(2,2-Diethoxyethyl)-4-methyl-2,6-diphenylpyridinium [ACD/IUPAC Name]
1-(2,2-Diéthoxyéthyl)-4-méthyl-2,6-diphénylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenyl- [ACD/Index Name]

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: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.64
ACD/KOC (pH 5.5): 237.58
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.64
ACD/KOC (pH 7.4): 237.58
Polar Surface Area: 22 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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
    Subcooled liquid VP: 6.31E-008 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):  0.05802
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.372E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -7.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1911
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1249
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0060
 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):  8.41E-006 Pa (6.31E-008 mm Hg)
  Log Koa (Koawin est  ): 12.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  2.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0550 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.337E+005
      Log Koc:  5.126 

 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 = 3.766 (BCF = 5829)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.1E+005  hours   (2.958E+004 days)
    Half-Life from Model Lake : 7.746E+006  hours   (3.227E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.0593          8.01         1000       
   Water     4.44            900          1000       
   Soil      47.2            1.8e+003     1000       
   Sediment  48.3            8.1e+003     0          
     Persistence Time: 2.71e+003 hr

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