ChemSpider 2D Image | Brooker's merocyanine | C14H13NO

Brooker's merocyanine

  • Molecular FormulaC14H13NO
  • Average mass211.259 Da
  • Monoisotopic mass211.099716 Da
  • ChemSpider ID226778

More details:






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

(1-methyl-4-[(oxocyclohexadienylidene)ethylidene]-1,4-dihydropyridine
2,5-Cyclohexadien-1-one, 4-[2-(1-methyl-4(1H)-pyridinylidene)ethylidene]- [ACD/Index Name]
4-[2-(1-Methyl-4(1H)-pyridinyliden)ethyliden]-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-[2-(1-Methyl-4(1H)-pyridinylidene)ethylidene]-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-[2-(1-Méthyl-4(1H)-pyridinylidène)éthylidène]-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
Brooker's merocyanine [Wiki]
23302-83-2 [RN]
23435-23-6 [RN]
4-[(1-methyl-4(1H)-pyridinylidene)-ethylidene]-2,5-cyclohexadien-1-one
4-[2-(1-methyl-4-pyridylidene)ethylidene]cyclohexa-2,5-dien-1-one
More...

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

NCIOpen2_005368 [DBID]
NSC87344 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 360.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 141.5±17.3 °C
Index of Refraction: 1.752
Molar Refractivity: 68.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.25
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.84
ACD/KOC (pH 5.5): 52.76
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.99
ACD/KOC (pH 7.4): 56.97
Polar Surface Area: 20 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 69.9±3.0 dyne/cm
Molar Volume: 166.5±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000267 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):  93.33
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  895.81 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 :   1.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -6.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4485
   Biowin2 (Non-Linear Model)     :   0.0649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4550  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1788
   Biowin6 (MITI Non-Linear Model):   0.0364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4455
 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):  0.0356 Pa (0.000267 mm Hg)
  Log Koa (Koawin est  ): 9.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-005 
       Octanol/air (Koa) model:  0.000547 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00303 
       Mackay model           :  0.0067 
       Octanol/air (Koa) model:  0.0419 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.4664 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 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): 0.00487 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1310
      Log Koc:  3.117 

 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 = 1.656 (BCF = 45.27)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.754E+004  hours   (2814 days)
    Half-Life from Model Lake : 7.369E+005  hours   (3.071E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.0331          1.09         1000       
   Water     17              900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.444           8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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