ChemSpider 2D Image | Acenaphthenone | C12H8O

Acenaphthenone

  • Molecular FormulaC12H8O
  • Average mass168.191 Da
  • Monoisotopic mass168.057510 Da
  • ChemSpider ID67774

More details:

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

1(2H)-Acenaphthylenon [German] [ACD/IUPAC Name]
1(2H)-Acenaphthylenone [ACD/Index Name] [ACD/IUPAC Name]
1(2H)-Acenaphthylenone (9CI)
1(2H)-Acénaphtylénone [French] [ACD/IUPAC Name]
1,2-dihydroacenaphthylen-1-one
1-Acenaphthenone
2235-15-6 [RN]
Acenaphthenone
Acenaphthylen-1(2H)-one
[2235-15-6] [RN]
More...

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

81QD8CCK3V [DBID]
BRN 0972151 [DBID]
MLS000532679 [DBID]
NSC 18756 [DBID]
NSC 22341 [DBID]
NSC18756 [DBID]
NSC22341 [DBID]
SMR000140117 [DBID]
ZINC01036713 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1649 (estimated with error: 57) NIST Spectra mainlib_128385

    • Retention Index (Lee):

      280.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2235156; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Lundstedt, S.; Haglund, P.; Oberg, L., Degradation and formation of polycyclic aromatic compounds during bioslurry treatment of an aged gasworks soil, Environ. Toxicol. Chem., 22(7), 2003, 1413-1420.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1589 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 2235156; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 337.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 149.1±17.3 °C
Index of Refraction: 1.718
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.96
ACD/KOC (pH 5.5): 1006.31
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.96
ACD/KOC (pH 7.4): 1006.31
Polar Surface Area: 17 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 131.4±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.75E-005  (Modified Grain method)
    MP  (exp database):  121 deg C
    Subcooled liquid VP: 0.000875 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):  20.03
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.235 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -4.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7290
   Biowin2 (Non-Linear Model)     :   0.6780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3231
   Biowin6 (MITI Non-Linear Model):   0.2890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2502
 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):  0.117 Pa (0.000875 mm Hg)
  Log Koa (Koawin est  ): 7.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  1.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000928 
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.000843 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7445 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  572.3
      Log Koc:  2.758 

 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 = 0.611 (BCF = 4.082)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2165  hours   (90.19 days)
    Half-Life from Model Lake : 2.372E+004  hours   (988.5 days)

 Removal In Wastewater Treatment:
    Total removal:               4.27  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.392           10.8         1000       
   Water     19.8            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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