ChemSpider 2D Image | 2,6-Bis(2-methyl-2-propanyl)-4-[2-(1-methyl-4(1H)-pyridinylidene)ethylidene]-2,5-cyclohexadien-1-one | C22H29NO

2,6-Bis(2-methyl-2-propanyl)-4-[2-(1-methyl-4(1H)-pyridinylidene)ethylidene]-2,5-cyclohexadien-1-one

  • Molecular FormulaC22H29NO
  • Average mass323.472 Da
  • Monoisotopic mass323.224915 Da
  • ChemSpider ID17207822

More details:

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

2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-[2-(1-methyl-4(1H)-pyridinylidene)ethylidene]- [ACD/Index Name]
2,6-Bis(2-methyl-2-propanyl)-4-[2-(1-methyl-4(1H)-pyridinyliden)ethyliden]-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2,6-Bis(2-methyl-2-propanyl)-4-[2-(1-methyl-4(1H)-pyridinylidene)ethylidene]-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
2,6-Bis(2-méthyl-2-propanyl)-4-[2-(1-méthyl-4(1H)-pyridinylidène)éthylidène]-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
38039-60-0 [RN]
2,6-Di-tert-butyl-4-[2-(1-methylpyridin-4(1H)-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
o,o?-di-tert-Butylstilbazolium βine
o,o´-di-tert-Butylstilbazolium βine
o,o'-di-tert-Butylstilbazolium βine
O,O-DI-TERT-BUTYLSTILBAZOLIUMBETAINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 437.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 150.0±18.1 °C
Index of Refraction: 1.626
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 559.00
ACD/KOC (pH 5.5): 3149.59
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 605.27
ACD/KOC (pH 7.4): 3410.27
Polar Surface Area: 20 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 295.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-007  (Modified Grain method)
    Subcooled liquid VP: 6.28E-006 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):  0.01193
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1348 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -5.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0273
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7828  (months      )
   Biowin4 (Primary Survey Model) :   2.7639  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0297
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4443
 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):  0.000837 Pa (6.28E-006 mm Hg)
  Log Koa (Koawin est  ): 12.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00358 
       Octanol/air (Koa) model:  0.268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.7809 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.970000 E-17 cm3/molecule-sec
      Half-Life =     0.582 Days (at 7E11 mol/cm3)
      Half-Life =     13.961 Hrs
   Fraction sorbed to airborne particulates (phi): 0.169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.95E+004
      Log Koc:  4.842 

 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 = 4.596 (BCF = 3.949e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6196  hours   (258.2 days)
    Half-Life from Model Lake : 6.774E+004  hours   (2823 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.00979         0.961        1000       
   Water     1.63            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.3            1.3e+004     0          
     Persistence Time: 4.55e+003 hr

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