ChemSpider 2D Image | Dibenzocycloheptene | C15H14

Dibenzocycloheptene

  • Molecular FormulaC15H14
  • Average mass194.272 Da
  • Monoisotopic mass194.109543 Da
  • ChemSpider ID63219

More details:






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

10,11-dihydro-5H-dibenzo(a,d)cycloheptene
10,11-Dihydro-5H-dibenzo[a,d][7]annulen [German] [ACD/IUPAC Name]
10,11-Dihydro-5H-dibenzo[a,d][7]annulene [ACD/IUPAC Name]
10,11-Dihydro-5H-dibenzo[a,d][7]annulène [French] [ACD/IUPAC Name]
212-630-5 [EINECS]
5H-Dibenzo[a,d]cycloheptene, 10,11-dihydro- [ACD/Index Name]
833-48-7 [RN]
Dibenzocycloheptene
10,11-DIHYDRO-5 H-DIBENZO[A,D]CYCLOHEPTENE
10,11-dihydro-5H-dibenzo[a,d]cycloheptene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS211057 [DBID]
AIDS-211057 [DBID]
D104957_ALDRICH [DBID]
NSC 86156 [DBID]
NSC86156 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 356.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 57.8±0.8 kJ/mol
Flash Point: 135.1±13.9 °C
Index of Refraction: 1.602
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2145.78
ACD/KOC (pH 5.5): 8440.06
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2145.78
ACD/KOC (pH 7.4): 8440.06
Polar Surface Area: 0 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 183.8±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00045  (Modified Grain method)
    Subcooled liquid VP: 0.00136 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):  0.1959
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-004  atm-m3/mole
   Group Method:   1.51E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.872E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -1.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8191
   Biowin2 (Non-Linear Model)     :   0.8788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0328
   Biowin6 (MITI Non-Linear Model):   0.0762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2927
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5349
     BioHC Half-Life (days)     :  34.2656

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.181 Pa (0.00136 mm Hg)
  Log Koa (Koawin est  ): 6.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  2.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000597 
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.000186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0373 E-12 cm3/molecule-sec
      Half-Life =     0.711 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000959 (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 = 3.148 (BCF = 1407)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      55.47  hours   (2.311 days)
    Half-Life from Model Lake :        722  hours   (30.08 days)

 Removal In Wastewater Treatment:
    Total removal:              77.76  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.94  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.497           17.1         1000       
   Water     11.3            900          1000       
   Soil      62.4            1.8e+003     1000       
   Sediment  25.8            8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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