ChemSpider 2D Image | 1,2-Dihydro-5-acenaphthylenyl(4-fluorophenyl)methanone | C19H13FO

1,2-Dihydro-5-acenaphthylenyl(4-fluorophenyl)methanone

  • Molecular FormulaC19H13FO
  • Average mass276.304 Da
  • Monoisotopic mass276.095032 Da
  • ChemSpider ID1154828

More details:

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

1,2-Dihydro-5-acenaphthylenyl(4-fluorophenyl)methanone [ACD/IUPAC Name]
1,2-Dihydro-5-acenaphthylenyl(4-fluorphenyl)methanon [German] [ACD/IUPAC Name]
1,2-Dihydro-5-acénaphtylényl(4-fluorophényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (1,2-dihydro-5-acenaphthylenyl)(4-fluorophenyl)- [ACD/Index Name]
1,2-dihydroacenaphthylen-5-yl(4-fluorophenyl)methanone
1,2-dihydroacenaphthylen-5-yl-(4-fluorophenyl)methanone
245088-91-9 [RN]
Acenaphthen-5-yl-(4-fluoro-phenyl)-methanone

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

ZINC01233408 [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: 456.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 205.3±17.6 °C
    Index of Refraction: 1.673
    Molar Refractivity: 81.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2379.99
    ACD/KOC (pH 5.5): 9089.67
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2379.99
    ACD/KOC (pH 7.4): 9089.67
    Polar Surface Area: 17 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 217.2±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-006  (Modified Grain method)
    Subcooled liquid VP: 2.65E-005 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):  0.3651
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2671 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 :   4.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -3.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1872
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1591  (months      )
   Biowin4 (Primary Survey Model) :   3.4403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1285
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5452
 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):  0.00353 Pa (2.65E-005 mm Hg)
  Log Koa (Koawin est  ): 9.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000849 
       Octanol/air (Koa) model:  0.000416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0298 
       Mackay model           :  0.0636 
       Octanol/air (Koa) model:  0.0322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.6811 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705000 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.999E+004
      Log Koc:  4.602 

 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 = 2.665 (BCF = 462.1)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      235.6  hours   (9.818 days)
    Half-Life from Model Lake :       2710  hours   (112.9 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.00  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       0.0139          0.808        1000       
   Water     5.66            1.44e+003    1000       
   Soil      49.4            2.88e+003    1000       
   Sediment  44.9            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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