ChemSpider 2D Image | Tetracyclo[7.6.2.0~2,7~.0~10,15~]heptadeca-2,4,6,10,12,14-hexaen-8-one | C17H14O

Tetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-8-one

  • Molecular FormulaC17H14O
  • Average mass234.292 Da
  • Monoisotopic mass234.104462 Da
  • ChemSpider ID329368

More details:






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

5,10-Ethano-11H-dibenzo[a,d]cyclohepten-11-one, 5,10-dihydro- [ACD/Index Name]
Tetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-8-on [German] [ACD/IUPAC Name]
Tetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-8-one [ACD/IUPAC Name]
Tétracyclo[7.6.2.02,7.010,15]heptadéca-2,4,6,10,12,14-hexaén-8-one [French] [ACD/IUPAC Name]

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

AIDS138336 [DBID]
AIDS-138336 [DBID]
NCI60_015287 [DBID]
NSC645009 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 380.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 166.9±21.5 °C
Index of Refraction: 1.635
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1054.70
ACD/KOC (pH 5.5): 5076.40
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1054.70
ACD/KOC (pH 7.4): 5076.40
Polar Surface Area: 17 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 196.8±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-006  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  0.3604
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.509E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -4.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7522
   Biowin2 (Non-Linear Model)     :   0.5946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2185
   Biowin6 (MITI Non-Linear Model):   0.1906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7220
 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):  0.00805 Pa (6.04E-005 mm Hg)
  Log Koa (Koawin est  ): 9.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  0.000664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  0.0504 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8530 E-12 cm3/molecule-sec
      Half-Life =     0.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.221E+004
      Log Koc:  4.087 

 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 = 1.880 (BCF = 75.89)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3601  hours   (150 days)
    Half-Life from Model Lake : 3.941E+004  hours   (1642 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.346           12.9         1000       
   Water     14.4            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  9.41            8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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