ChemSpider 2D Image | Dibenzo(b,f)cyclohepten-1-one | C15H10O

Dibenzo(b,f)cyclohepten-1-one

  • Molecular FormulaC15H10O
  • Average mass206.239 Da
  • Monoisotopic mass206.073166 Da
  • ChemSpider ID19954629

More details:

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

1H-Dibenzo[a,d][7]annulen-1-on [German] [ACD/IUPAC Name]
1H-Dibenzo[a,d][7]annulen-1-one [ACD/IUPAC Name]
1H-Dibenzo[a,d][7]annulén-1-one [French] [ACD/IUPAC Name]
1H-Dibenzo[a,d]cyclohepten-1-one [ACD/Index Name]
Dibenzo(b,f)cyclohepten-1-one
2222-33-5 [RN]
dibenzo[b,f]cyclohepten-1-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 593.2±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 271.9±15.9 °C
Index of Refraction: 1.679
Molar Refractivity: 63.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.33
ACD/KOC (pH 5.5): 591.42
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.33
ACD/KOC (pH 7.4): 591.42
Polar Surface Area: 17 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 169.4±5.0 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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000513 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):  15.99
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7112 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 :   5.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -3.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6562
   Biowin2 (Non-Linear Model)     :   0.4078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7209  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2782
   Biowin6 (MITI Non-Linear Model):   0.0903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2910
 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):  0.0684 Pa (0.000513 mm Hg)
  Log Koa (Koawin est  ): 7.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-005 
       Octanol/air (Koa) model:  1.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00158 
       Mackay model           :  0.0035 
       Octanol/air (Koa) model:  0.000845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.7445 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.879 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.605000 E-17 cm3/molecule-sec
      Half-Life =     0.440 Days (at 7E11 mol/cm3)
      Half-Life =     10.558 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2134
      Log Koc:  3.329 

 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 = 2.370 (BCF = 234.5)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        153  hours   (6.374 days)
    Half-Life from Model Lake :       1789  hours   (74.55 days)

 Removal In Wastewater Treatment:
    Total removal:              29.79  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.26  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0411          0.91         1000       
   Water     16.8            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  3.87            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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