Found 41 results

Search term: MF = 'C_{26}H_{24}O'
ChemSpider 2D Image | 13,15-Diethylhexacyclo[14.3.2.1~3,7~.0~2,12~.0~2,15~.0~11,22~]docosa-3,5,7(22),8,10,12,18,20-octaen-14-one | C26H24O

13,15-Diethylhexacyclo[14.3.2.13,7.02,12.02,15.011,22]docosa-3,5,7(22),8,10,12,18,20-octaen-14-one

  • Molecular FormulaC26H24O
  • Average mass352.468 Da
  • Monoisotopic mass352.182709 Da
  • ChemSpider ID4421857

More details:

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

13,15-Diethylhexacyclo[14.3.2.13,7.02,12.02,15.011,22]docosa-3,5,7(22),8,10,12,18,20-octaen-14-on [German] [ACD/IUPAC Name]
13,15-Diethylhexacyclo[14.3.2.13,7.02,12.02,15.011,22]docosa-3,5,7(22),8,10,12,18,20-octaen-14-one [ACD/IUPAC Name]
13,15-Diéthylhexacyclo[14.3.2.13,7.02,12.02,15.011,22]docosa-3,5,7(22),8,10,12,18,20-octaén-14-one [French] [ACD/IUPAC Name]
9,13-Etheno-8H-azuleno[1,8a-a]acenaphthylen-8-one, 7,8a-diethyl-8a,9,10,13-tetrahydro- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 240.6±20.9 °C
Index of Refraction: 1.686
Molar Refractivity: 109.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 90078.53
ACD/KOC (pH 5.5): 122489.00
ACD/LogD (pH 7.4): 6.82
ACD/BCF (pH 7.4): 90078.53
ACD/KOC (pH 7.4): 122489.00
Polar Surface Area: 17 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 287.9±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) =  8.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-007 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):  6.24e-005
       log Kow used: 8.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9272e-005 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 :   1.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.05  (KowWin est)
  Log Kaw used:  -5.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2187
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9735  (months      )
   Biowin4 (Primary Survey Model) :   3.0101  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1348
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2392
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 13.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  5.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.5668 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.330 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.650002 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     30.759 Min
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.518E+006
      Log Koc:  6.401 

 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 = 3.376 (BCF = 2377)
       log Kow used: 8.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9478  hours   (394.9 days)
    Half-Life from Model Lake : 1.036E+005  hours   (4315 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00339         0.336        1000       
   Water     1.41            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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