ChemSpider 2D Image | (2Z,6Z)-2,6-Dibenzylidene-2,3,6,7-tetrahydro-s-indacene-1,5-dione | C26H18O2

(2Z,6Z)-2,6-Dibenzylidene-2,3,6,7-tetrahydro-s-indacene-1,5-dione

  • Molecular FormulaC26H18O2
  • Average mass362.420 Da
  • Monoisotopic mass362.130676 Da
  • ChemSpider ID1459381

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,6Z)-2,6-Dibenzylidene-2,3,6,7-tetrahydro-s-indacene-1,5-dione [ACD/IUPAC Name]
s-Indacene-1,5-dione, 2,3,6,7-tetrahydro-2,6-bis(phenylmethylene)-, (2Z,6Z)- [ACD/Index Name]
(2Z,6Z)-2,6-dibenzylidene-3,7-dihydro-s-indacene-1,5-dione
2,6-Dibenzylidene-2,3,6,7-tetrahydro-s-indacene-1,5-dione [ACD/IUPAC Name]
371945-65-2 [RN]

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

ZINC02267513 [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: 630.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 227.4±28.5 °C
    Index of Refraction: 1.747
    Molar Refractivity: 112.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.53
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8465.52
    ACD/KOC (pH 5.5): 22542.62
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8465.52
    ACD/KOC (pH 7.4): 22542.62
    Polar Surface Area: 34 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 65.5±3.0 dyne/cm
    Molar Volume: 276.2±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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-011  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  0.006187
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00040833 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 :   3.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.145E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -9.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9542
   Biowin2 (Non-Linear Model)     :   0.8467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2476  (months      )
   Biowin4 (Primary Survey Model) :   3.1531  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1310
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0471
 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):  7.6E-007 Pa (5.7E-009 mm Hg)
  Log Koa (Koawin est  ): 16.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95 
       Octanol/air (Koa) model:  1.59E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9599 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.889 Hrs
   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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.543E+005
      Log Koc:  5.405 

 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 = 3.802 (BCF = 6345)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.388E+008  hours   (1.412E+007 days)
    Half-Life from Model Lake : 3.696E+009  hours   (1.54E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.00141         0.795        1000       
   Water     1.36            1.44e+003    1000       
   Soil      41.1            2.88e+003    1000       
   Sediment  57.6            1.3e+004     0          
     Persistence Time: 5.76e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement