ChemSpider 2D Image | Methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate | C17H14O4

Methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate

  • Molecular FormulaC17H14O4
  • Average mass282.291 Da
  • Monoisotopic mass282.089203 Da
  • ChemSpider ID8509411

More details:






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

(11-Oxo-6,11-dihydrodibenzo[b,e]oxépin-2-yl)acétate de méthyle [French] [ACD/IUPAC Name]
55689-64-0 [RN]
Dibenz[b,e]oxepin-2-acetic acid, 6,11-dihydro-11-oxo-, methyl ester [ACD/Index Name]
Methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate [ACD/IUPAC Name]
Methyl-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetat [German] [ACD/IUPAC Name]
[55689-64-0]
2,6-dimethyl-3-hydroxypyridine
2,6-dimethylpyridin-3-ol
'55689-64-0
6,11-dihydro-11-oxo-dibenz[b,e]oxepin-2-acetate,methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-23359]
    • Safety:

      20/21/22 Novochemy [NC-23359]
      20/21/36/37/39 Novochemy [NC-23359]
      GHS07; GHS09 Novochemy [NC-23359]
      H332; H403 Novochemy [NC-23359]
      P332+P313; P305+P351+P338 Novochemy [NC-23359]
      Warning Novochemy [NC-23359]
      Xn Novochemy [NC-23359]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 459.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 205.5±28.8 °C
Index of Refraction: 1.594
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.46
ACD/KOC (pH 5.5): 976.67
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.46
ACD/KOC (pH 7.4): 976.67
Polar Surface Area: 53 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 224.2±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-007  (Modified Grain method)
    Subcooled liquid VP: 5.42E-006 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):  0.8977
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -8.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9807
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4756
   Biowin6 (MITI Non-Linear Model):   0.3988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0826
 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):  0.000723 Pa (5.42E-006 mm Hg)
  Log Koa (Koawin est  ): 12.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00415 
       Octanol/air (Koa) model:  0.247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8384 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  691.4
      Log Koc:  2.840 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.281 (BCF = 19.09)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.862E+006  hours   (3.693E+005 days)
    Half-Life from Model Lake : 9.668E+007  hours   (4.028E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.000961        8.32         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.21            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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