ChemSpider 2D Image | Dibenzo[c,kl]xanthene | C20H12O

Dibenzo[c,kl]xanthene

  • Molecular FormulaC20H12O
  • Average mass268.309 Da
  • Monoisotopic mass268.088806 Da
  • ChemSpider ID1250493

More details:

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

Dibenzo[c,kl]xanthen [German] [ACD/IUPAC Name]
Dibenzo[c,kl]xanthene [ACD/Index Name] [ACD/IUPAC Name]
Dibenzo[c,kl]xanthène [French] [ACD/IUPAC Name]
7-Oxa-benzo[hi]chrysene

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

A0951/0044484 [DBID]
ZINC01445238 [DBID]
  • Gas Chromatography

    • Retention Index (Lee):

      451.57 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 216580; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.9±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 250.2±15.3 °C
Index of Refraction: 1.772
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23932.22
ACD/KOC (pH 5.5): 47430.93
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 23932.22
ACD/KOC (pH 7.4): 47430.93
Polar Surface Area: 9 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 207.6±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-008  (Modified Grain method)
    Subcooled liquid VP: 6.74E-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):  0.00495
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-007  atm-m3/mole
   Group Method:   4.88E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -4.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7517
   Biowin2 (Non-Linear Model)     :   0.8095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2077
   Biowin6 (MITI Non-Linear Model):   0.0790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1311
 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):  8.99E-005 Pa (6.74E-007 mm Hg)
  Log Koa (Koawin est  ): 11.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0334 
       Octanol/air (Koa) model:  0.0385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.547 
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  0.755 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.4511 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.637 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.451E+006
      Log Koc:  6.162 

 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 = 4.229 (BCF = 1.694e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1967  hours   (81.96 days)
    Half-Life from Model Lake : 2.159E+004  hours   (899.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.50  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       0.0492          3.36         1000       
   Water     2.8             900          1000       
   Soil      32.6            1.8e+003     1000       
   Sediment  64.5            8.1e+003     0          
     Persistence Time: 2.86e+003 hr

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