ChemSpider 2D Image | (2E)-2-(2-Oxo-1(2H)-acenaphthylenylidene)-1(2H)-acenaphthylenone | C24H12O2

(2E)-2-(2-Oxo-1(2H)-acenaphthylenylidene)-1(2H)-acenaphthylenone

  • Molecular FormulaC24H12O2
  • Average mass332.351 Da
  • Monoisotopic mass332.083740 Da
  • ChemSpider ID4813029

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(2-Oxo-1(2H)-acenaphthylenyliden)-1(2H)-acenaphthylenon [German] [ACD/IUPAC Name]
(2E)-2-(2-Oxo-1(2H)-acenaphthylenylidene)-1(2H)-acenaphthylenone [ACD/IUPAC Name]
(2E)-2-(2-Oxo-1(2H)-acénaphtylénylidène)-1(2H)-acénaphtylénone [French] [ACD/IUPAC Name]
1(2H)-Acenaphthylenone, 2-(2-oxo-1(2H)-acenaphthylenylidene)-, (2E)- [ACD/Index Name]
15441-61-9 [RN]
2-(2-OXO-1,2-DIHYDROACENAPHTHYLEN-1-YLIDENE)-1,2-DIHYDROACENAPHTHYLEN-1-ONE
2-(2-OXOACENAPHTHYLEN-1(2H)-YLIDENE)ACENAPHTHYLEN-1(2H)-ONE
2-(2-OXOACENAPHTHYLEN-1-YLIDENE)ACENAPHTHYLEN-1-ONE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 578.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 210.7±27.1 °C
Index of Refraction: 1.854
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3153.27
ACD/KOC (pH 5.5): 11117.51
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3153.27
ACD/KOC (pH 7.4): 11117.51
Polar Surface Area: 34 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 80.2±3.0 dyne/cm
Molar Volume: 225.7±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-011  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  0.007155
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00076623 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 :   1.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.681E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -11.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6030
   Biowin2 (Non-Linear Model)     :   0.0681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0575
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0929
 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):  5.49E-007 Pa (4.12E-009 mm Hg)
  Log Koa (Koawin est  ): 16.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46 
       Octanol/air (Koa) model:  2.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6508 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.321 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.119E+004
      Log Koc:  4.910 

 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 = 2.908 (BCF = 809.3)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.242E+009  hours   (2.601E+008 days)
    Half-Life from Model Lake : 6.809E+010  hours   (2.837E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.00024         0.937        1000       
   Water     4.1             900          1000       
   Soil      52.7            1.8e+003     1000       
   Sediment  43.2            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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