ChemSpider 2D Image | [(2R)-4-Acetoxy-7-oxo-2,7-dihydro-2-oxepinyl]methyl benzoate | C16H14O6

[(2R)-4-Acetoxy-7-oxo-2,7-dihydro-2-oxepinyl]methyl benzoate

  • Molecular FormulaC16H14O6
  • Average mass302.279 Da
  • Monoisotopic mass302.079041 Da
  • ChemSpider ID552329
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[(2R)-4-Acetoxy-7-oxo-2,7-dihydro-2-oxepinyl]methyl benzoate [ACD/IUPAC Name]
[(2R)-4-Acetoxy-7-oxo-2,7-dihydro-2-oxepinyl]methyl-benzoat [German] [ACD/IUPAC Name]
2(7H)-Oxepinone, 5-(acetyloxy)-7-[(benzoyloxy)methyl]-, (7R)- [ACD/Index Name]
Benzoate de [(2R)-4-acétoxy-7-oxo-2,7-dihydro-2-oxépinyl]méthyle [French] [ACD/IUPAC Name]
[(2R)-4-(ACETYLOXY)-7-OXO-2H-OXEPIN-2-YL]METHYL BENZOATE
[4-(acetyloxy)-7-oxo-2,7-dihydrooxepin-2-yl]methyl benzoate
2(7H)-Oxepinone, 5-(acetyloxy)-7-[(benzoyloxy)methyl]- [ACD/Index Name]
5-acetoxy-7-benzoyloxymethyl-7H-oxepin-2-one
Benzoic acid 4-acetoxy-7-oxo-2,7-dihydro-oxepin-2-ylmethyl ester
Klaivanolide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 488.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 218.2±26.8 °C
Index of Refraction: 1.571
Molar Refractivity: 76.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.01
ACD/KOC (pH 5.5): 443.58
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.01
ACD/KOC (pH 7.4): 443.58
Polar Surface Area: 79 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 231.9±5.0 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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-006  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  1006
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  329.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.682E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -7.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2543
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9738  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1034  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9660
   Biowin6 (MITI Non-Linear Model):   0.8950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8580
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000469 Pa (3.52E-006 mm Hg)
  Log Koa (Koawin est  ): 8.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00639 
       Octanol/air (Koa) model:  0.000152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.338 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.8285 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.762 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4082
      Log Koc:  3.611 

 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 = 0.267 (BCF = 1.851)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.418E+006  hours   (5.907E+004 days)
    Half-Life from Model Lake : 1.547E+007  hours   (6.444E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.018           2.11         1000       
   Water     32.6            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 601 hr




                    

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