ChemSpider 2D Image | 2,6-bis[(E)-1H-indol-3-ylmethylidene]cyclohexanone | C24H20N2O

2,6-bis[(E)-1H-indol-3-ylmethylidene]cyclohexanone

  • Molecular FormulaC24H20N2O
  • Average mass352.428 Da
  • Monoisotopic mass352.157562 Da
  • ChemSpider ID1461803

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6E)-2,6-Bis(1H-indol-3-ylmethylen)cyclohexanon [German] [ACD/IUPAC Name]
(2E,6E)-2,6-Bis(1H-indol-3-ylmethylene)cyclohexanone [ACD/IUPAC Name]
(2E,6E)-2,6-Bis(1H-indol-3-ylméthylène)cyclohexanone [French] [ACD/IUPAC Name]
2,6-bis[(E)-1H-indol-3-ylmethylidene]cyclohexanone
53013-60-8 [RN]
Cyclohexanone, 2,6-bis(1H-indol-3-ylmethylene)-, (2E,6E)- [ACD/Index Name]
(2E,6E)-2,6-bis(1H-indol-3-ylmethylidene)cyclohexan-1-one
(2E,6E)-2,6-bis(1H-indol-3-ylmethylidene)cyclohexanone
(2E,6E)-2,6-bis[(1H-indol-3-yl)methylidene]cyclohexan-1-one
2,6-Bis((1H-indol-3-yl)methylene)cyclohexanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/32244065 [DBID]
BAS 00890333 [DBID]
BIM-0006421.P001 [DBID]
MLS000559414 [DBID]
SMR000176258 [DBID]
ZINC04837341 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 678.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±3.0 kJ/mol
    Flash Point: 341.0±37.9 °C
    Index of Refraction: 1.810
    Molar Refractivity: 113.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.86
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6867.24
    ACD/KOC (pH 5.5): 19407.05
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6867.24
    ACD/KOC (pH 7.4): 19407.05
    Polar Surface Area: 49 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 74.6±3.0 dyne/cm
    Molar Volume: 263.4±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-012  (Modified Grain method)
    Subcooled liquid VP: 1.2E-009 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):  0.007401
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081351 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 :   1.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.816E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -13.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5866
   Biowin2 (Non-Linear Model)     :   0.0795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0649
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0172
 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):  1.6E-007 Pa (1.2E-009 mm Hg)
  Log Koa (Koawin est  ): 18.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.8 
       Octanol/air (Koa) model:  2.34E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.5407 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.111 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.778E+006
      Log Koc:  6.444 

 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 = 3.626 (BCF = 4228)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.027E+012  hours   (4.28E+010 days)
    Half-Life from Model Lake : 1.121E+013  hours   (4.669E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       5.88e-006       0.494        1000       
   Water     4.83            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  38.6            8.1e+003     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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