ChemSpider 2D Image | 2,6-ditert-butyl-4-(1,3-dimethyl-1H-benzo[d]imidazol-2(3H)-ylidene)cyclohexa-2,5-dienone | C23H30N2O

2,6-ditert-butyl-4-(1,3-dimethyl-1H-benzo[d]imidazol-2(3H)-ylidene)cyclohexa-2,5-dienone

  • Molecular FormulaC23H30N2O
  • Average mass350.497 Da
  • Monoisotopic mass350.235809 Da
  • ChemSpider ID1296011

More details:

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

2,5-Cyclohexadien-1-one, 4-(1,3-dihydro-1,3-dimethyl-2H-benzimidazol-2-ylidene)-2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
2,6-ditert-butyl-4-(1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-2,5-cyclohexadien-1-one
2,6-di-tert-butyl-4-(1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)cyclohexa-2,5-dien-1-one
2,6-ditert-butyl-4-(1,3-dimethyl-1H-benzo[d]imidazol-2(3H)-ylidene)cyclohexa-2,5-dienone
4-(1,3-Dimethyl-1,3-dihydro-2H-benzimidazol-2-yliden)-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-(1,3-Dimethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-(1,3-Diméthyl-1,3-dihydro-2H-benzimidazol-2-ylidène)-2,6-bis(2-méthyl-2-propanyl)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,6-di-tert-butyl-4-(1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-2,5-cyclohexadien-1-one
2,6-Di-tert-butyl-4-(1,3-dimethyl-1,3-dihydro-benzoimidazol-2-ylidene)-cyclohexa-2,5-dienone
2,6-ditert-butyl-4-(1,3-dimethylbenzimidazol-2-ylidene)cyclohexa-2,5-dien-1-one

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

BAS 00989872 [DBID]
ZINC01831645 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 424.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 151.8±21.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 106.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2154.30
    ACD/KOC (pH 5.5): 8463.96
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2154.36
    ACD/KOC (pH 7.4): 8464.18
    Polar Surface Area: 24 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 321.6±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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.01158
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -4.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1909
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4683  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4369  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1988
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5393
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 11.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.0303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8263 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.076 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.773E+004
      Log Koc:  4.443 

 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 = 4.462 (BCF = 2.899e+004)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1106  hours   (46.07 days)
    Half-Life from Model Lake : 1.222E+004  hours   (509.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.0146          3.61         1000       
   Water     0.923           4.32e+003    1000       
   Soil      42.3            8.64e+003    1000       
   Sediment  56.8            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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