ChemSpider 2D Image | MFCD00228674 | C15H12

MFCD00228674

  • Molecular FormulaC15H12
  • Average mass192.256 Da
  • Monoisotopic mass192.093903 Da
  • ChemSpider ID60816

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

256-81-5 [RN]
5H-Dibenzo(a,d)cycloheptene
5H-Dibenzo[a,d][7]annulen [German] [ACD/IUPAC Name]
5H-Dibenzo[a,d][7]annulene [ACD/IUPAC Name]
5H-Dibenzo[a,d][7]annulène [French] [ACD/IUPAC Name]
5H-Dibenzo[a,d]cycloheptene [ACD/Index Name]
dibenzo[a,d][7]annulene
MFCD00228674
"5H-DIBENZO[A,D]CYCLOHEPTENE"
1,2:5,6-Dibenzcycloheptatriene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:35642 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 322.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.2±0.8 kJ/mol
Flash Point: 155.2±13.1 °C
Index of Refraction: 1.625
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1605.96
ACD/KOC (pH 5.5): 6859.03
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1605.96
ACD/KOC (pH 7.4): 6859.03
Polar Surface Area: 0 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 177.1±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000399  (Modified Grain method)
    Subcooled liquid VP: 0.00123 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):  0.3061
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-005  atm-m3/mole
   Group Method:   3.97E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.298E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -2.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7107
   Biowin2 (Non-Linear Model)     :   0.7018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1626
   Biowin6 (MITI Non-Linear Model):   0.1061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1962
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7484
     BioHC Half-Life (days)     :  56.0332

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.164 Pa (0.00123 mm Hg)
  Log Koa (Koawin est  ): 7.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  7.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00066 
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.000578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.4442 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.932 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): 0.00106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.763E+004
      Log Koc:  4.576 

 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 = 2.983 (BCF = 960.9)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      205.9  hours   (8.579 days)
    Half-Life from Model Lake :       2362  hours   (98.44 days)

 Removal In Wastewater Treatment:
    Total removal:              69.56  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.88  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0323          0.851        1000       
   Water     13.4            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  18.8            8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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