ChemSpider 2D Image | Dibenz(c,e)oxepin-5,7-dione | C14H8O3

Dibenz(c,e)oxepin-5,7-dione

  • Molecular FormulaC14H8O3
  • Average mass224.212 Da
  • Monoisotopic mass224.047348 Da
  • ChemSpider ID65630

More details:

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

2,2'-Biphenyldicarboxylic acid anhydride
2,2'-Biphenyldicarboxylic anhydride
2,2'-Diphenyldicarboxylic anhydride
227-950-0 [EINECS]
6050-13-1 [RN]
Dibenz(c,e)oxepin-5,7-dione
Dibenz[c,e]oxepin-5,7-dione [ACD/Index Name] [ACD/IUPAC Name]
Dibenzo[c,e]oxepin-5,7-dion [German] [ACD/IUPAC Name]
Dibenzo[c,e]oxepine-5,7-dione [ACD/IUPAC Name]
Dibenzo[c,e]oxépine-5,7-dione [French] [ACD/IUPAC Name]
More...

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

148903_ALDRICH [DBID]
NCIOpen2_003417 [DBID]
NSC 116225 [DBID]
NSC 67689 [DBID]
NSC116225 [DBID]
NSC67689 [DBID]
ZINC00388294 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B23415
      36/37/38 Alfa Aesar B23415
      H315-H319-H335 Alfa Aesar B23415
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23415
      Warning Alfa Aesar B23415
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23415
  • Gas Chromatography

    • Retention Index (Kovats):

      2130 (estimated with error: 89) NIST Spectra mainlib_341277

    • Retention Index (Lee):

      343.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.248 mm; Column length: 60 m; Column type: Capillary; Description: 50C (2min) => 25C/min => 150C => 4C/min => 325C; CAS no: 6050131; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Helmig, D.; Harger, W.P., OH radical-initiated gas-phase reaction products of phenanthrene, Sci. Total Environ., 148, 1994, 11-21.) 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: 424.0±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 212.0±17.3 °C
Index of Refraction: 1.637
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.45
ACD/KOC (pH 5.5): 543.04
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.45
ACD/KOC (pH 7.4): 543.04
Polar Surface Area: 43 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 167.8±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-007  (Modified Grain method)
    MP  (exp database):  217 deg C
    Subcooled liquid VP: 4.52E-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):  1.353
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.853E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -4.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6408
   Biowin2 (Non-Linear Model)     :   0.4563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7037  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1108
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.00603 Pa (4.52E-005 mm Hg)
  Log Koa (Koawin est  ): 8.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000498 
       Octanol/air (Koa) model:  8.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  0.00663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1758 E-12 cm3/molecule-sec
      Half-Life =     1.732 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  418
      Log Koc:  2.621 

 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 = 2.251 (BCF = 178.3)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1802  hours   (75.07 days)
    Half-Life from Model Lake : 1.978E+004  hours   (824.2 days)

 Removal In Wastewater Treatment:
    Total removal:              22.97  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.657           41.6         1000       
   Water     14.8            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  2.34            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

Click to predict properties on the Chemicalize site


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