ChemSpider 2D Image | 11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl benzoate | C21H14O4

11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl benzoate

  • Molecular FormulaC21H14O4
  • Average mass330.333 Da
  • Monoisotopic mass330.089203 Da
  • ChemSpider ID2988026

More details:

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

11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl benzoate [ACD/IUPAC Name]
11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 11-oxo-6,11-dihydrodibenzo[b,e]oxépin-2-yle [French] [ACD/IUPAC Name]
Dibenz[b,e]oxepin-11(6H)-one, 2-(benzoyloxy)- [ACD/Index Name]
11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl benzenecarboxylate
2-oxo-9-oxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl benzoate
866156-25-4 [RN]
MFCD02667414 [MDL number]
MS-2290

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

MLS000541608 [DBID]
SMR000126465 [DBID]
ZINC04107786 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 543.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 241.2±30.2 °C
Index of Refraction: 1.640
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1745.16
ACD/KOC (pH 5.5): 7279.52
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1745.16
ACD/KOC (pH 7.4): 7279.52
Polar Surface Area: 53 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 254.8±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  0.07053
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -8.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0313
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4290
   Biowin6 (MITI Non-Linear Model):   0.2513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1403
 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):  2.25E-005 Pa (1.69E-007 mm Hg)
  Log Koa (Koawin est  ): 13.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  2.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.828 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2902 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8346
      Log Koc:  3.921 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.973E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.983  days   
  Kb Half-Life at pH 7:     269.825  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.023 (BCF = 105.4)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+007  hours   (4.434E+005 days)
    Half-Life from Model Lake : 1.161E+008  hours   (4.837E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.00508         9.76         1000       
   Water     9.7             900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.78            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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