Found 25 results

Search term: MF = 'C_{24}H_{22}NO_{2}'
ChemSpider 2D Image | 4-{(E)-[2-(4-Methoxyphenyl)-6-methyl-4H-chromen-4-ylidene]methyl}-1-methylpyridinium | C24H22NO2

4-{(E)-[2-(4-Methoxyphenyl)-6-methyl-4H-chromen-4-ylidene]methyl}-1-methylpyridinium

  • Molecular FormulaC24H22NO2
  • Average mass356.436 Da
  • Monoisotopic mass356.164490 Da
  • ChemSpider ID1310448

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

4-{(E)-[2-(4-Methoxyphenyl)-6-methyl-4H-chromen-4-yliden]methyl}-1-methylpyridinium [German] [ACD/IUPAC Name]
4-{(E)-[2-(4-Methoxyphenyl)-6-methyl-4H-chromen-4-ylidene]methyl}-1-methylpyridinium [ACD/IUPAC Name]
4-{(E)-[2-(4-Méthoxyphényl)-6-méthyl-4H-chromén-4-ylidène]méthyl}-1-méthylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 4-[(E)-[2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-ylidene]methyl]-1-methyl- [ACD/Index Name]

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

ZINC01907132 [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: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.20
ACD/KOC (pH 5.5): 208.57
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.20
ACD/KOC (pH 7.4): 208.57
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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-007 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):  0.01371
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058377 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.302E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -7.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8963
   Biowin2 (Non-Linear Model)     :   0.9535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2204  (months      )
   Biowin4 (Primary Survey Model) :   3.4192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1872
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5356
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  11.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.4500 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.130 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  6998.400391 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.236 Min
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.054E+006
      Log Koc:  6.313 

 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 = 4.364 (BCF = 2.31e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.555E+005  hours   (2.314E+004 days)
    Half-Life from Model Lake :  6.06E+006  hours   (2.525E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       4.31e-005       0.00391      1000       
   Water     1.87            1.44e+003    1000       
   Soil      31.8            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.36e+003 hr

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