ChemSpider 2D Image | Tetracyclo[20.4.0.0~4,9~.0~5,26~]hexacosa-1(26),2,4,6,8,22,24-heptaene-15,16-dione | C26H28O2

Tetracyclo[20.4.0.04,9.05,26]hexacosa-1(26),2,4,6,8,22,24-heptaene-15,16-dione

  • Molecular FormulaC26H28O2
  • Average mass372.499 Da
  • Monoisotopic mass372.208923 Da
  • ChemSpider ID2033042

More details:

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

1,8-Dodecanophenanthrene-16,17-dione [ACD/Index Name]
Tetracyclo[20.4.0.04,9.05,26]hexacosa-1(26),2,4,6,8,22,24-heptaen-15,16-dion [German] [ACD/IUPAC Name]
Tetracyclo[20.4.0.04,9.05,26]hexacosa-1(26),2,4,6,8,22,24-heptaene-15,16-dione [ACD/IUPAC Name]
Tétracyclo[20.4.0.04,9.05,26]hexacosa-1(26),2,4,6,8,22,24-heptaène-15,16-dione [French] [ACD/IUPAC Name]
1,8-dodecanophenanthrene-16,17-dione (en)
70161-78-3 [RN]
AC1MBJZ1
AGN-PC-0KKIDR
AKOS004901771
MFCD01194126

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

ZINC03847080 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 590.0±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 262.7±12.7 °C
Index of Refraction: 1.599
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 6.97
ACD/BCF (pH 5.5): 116482.28
ACD/KOC (pH 5.5): 147233.59
ACD/LogD (pH 7.4): 6.97
ACD/BCF (pH 7.4): 116482.28
ACD/KOC (pH 7.4): 147233.59
Polar Surface Area: 34 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 339.4±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-012  (Modified Grain method)
    Subcooled liquid VP: 1.65E-009 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):  0.0008171
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.393E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -7.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6795
   Biowin2 (Non-Linear Model)     :   0.2448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2263  (months      )
   Biowin4 (Primary Survey Model) :   3.1732  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2839
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1310
 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):  2.2E-007 Pa (1.65E-009 mm Hg)
  Log Koa (Koawin est  ): 14.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  44.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9892 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.37E+005
      Log Koc:  5.528 

 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 = 4.379 (BCF = 2.393e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.104E+006  hours   (8.768E+004 days)
    Half-Life from Model Lake : 2.296E+007  hours   (9.565E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.0355          4.43         1000       
   Water     1.77            1.44e+003    1000       
   Soil      34.5            2.88e+003    1000       
   Sediment  63.7            1.3e+004     0          
     Persistence Time: 4.64e+003 hr

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