ChemSpider 2D Image | MFCD00090429 | C21H14O

MFCD00090429

  • Molecular FormulaC21H14O
  • Average mass282.335 Da
  • Monoisotopic mass282.104462 Da
  • ChemSpider ID4326412

More details:

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

10-PHENYL-5H-DIBENZO(A,D)CYCLOHEPTEN-5-ONE
10-Phenyl-5H-dibenzo[a,d][7]annulen-5-on [German] [ACD/IUPAC Name]
10-Phenyl-5H-dibenzo[a,d][7]annulen-5-one [ACD/IUPAC Name]
10-Phényl-5H-dibenzo[a,d][7]annulén-5-one [French] [ACD/IUPAC Name]
10-phenyl-5H-dibenzo[a,d]cyclohepten-5-one
14659-82-6 [RN]
5H-Dibenzo[a,d]cyclohepten-5-one, 10-phenyl- [ACD/Index Name]
MFCD00090429

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

Density: 1.2±0.1 g/cm3
Boiling Point: 446.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 196.6±20.9 °C
Index of Refraction: 1.661
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2547.60
ACD/KOC (pH 5.5): 9543.42
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2547.60
ACD/KOC (pH 7.4): 9543.42
Polar Surface Area: 17 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 235.8±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-008  (Modified Grain method)
    Subcooled liquid VP: 1.7E-006 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):  0.03736
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.732E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -6.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7480
   Biowin2 (Non-Linear Model)     :   0.5855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1029
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6517
 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):  0.000227 Pa (1.7E-006 mm Hg)
  Log Koa (Koawin est  ): 11.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.323 
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.0753 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.394 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   Fraction sorbed to airborne particulates (phi): 0.419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.385E+005
      Log Koc:  5.141 

 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 = 2.525 (BCF = 335.3)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+005  hours   (4519 days)
    Half-Life from Model Lake : 1.183E+006  hours   (4.931E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.00249         0.0881       1000       
   Water     9.12            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  37.7            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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