ChemSpider 2D Image | [(4R)-4-Acetoxy-5-oxo-4,5-dihydro-3-oxepinyl]methyl benzoate | C16H14O6

[(4R)-4-Acetoxy-5-oxo-4,5-dihydro-3-oxepinyl]methyl benzoate

  • Molecular FormulaC16H14O6
  • Average mass302.279 Da
  • Monoisotopic mass302.079041 Da
  • ChemSpider ID9682525

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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[(4R)-4-Acetoxy-5-oxo-4,5-dihydro-3-oxepinyl]methyl benzoate [ACD/IUPAC Name]
[(4R)-4-Acetoxy-5-oxo-4,5-dihydro-3-oxepinyl]methyl-benzoat [German] [ACD/IUPAC Name]
[(4R)-4-Acetoxy-5-oxo-4,5-dihydrooxepin-3-yl]methyl benzoate
4(5H)-Oxepinone, 5-(acetyloxy)-6-[(benzoyloxy)methyl]-, (5R)- [ACD/Index Name]
Benzoate de [(4R)-4-acétoxy-5-oxo-4,5-dihydro-3-oxépinyl]méthyle [French] [ACD/IUPAC Name]
Grandiuvarone A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL522552/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 470.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 209.8±28.8 °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: 1.88
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.84
ACD/KOC (pH 5.5): 216.37
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.84
ACD/KOC (pH 7.4): 216.37
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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-006  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  175.5
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2120.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.533E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -8.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7396
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8024  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8425  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7414
   Biowin6 (MITI Non-Linear Model):   0.6043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0370
 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):  0.00156 Pa (1.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.00789 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.065 
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.387 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.1549 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.08
      Log Koc:  1.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.991E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.283  days   
  Kb Half-Life at pH 7:       1.103  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.951 (BCF = 8.94)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.695E+006  hours   (4.039E+005 days)
    Half-Life from Model Lake : 1.058E+008  hours   (4.407E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.00209         1.21         1000       
   Water     21.5            360          1000       
   Soil      78.4            720          1000       
   Sediment  0.0893          3.24e+003    0          
     Persistence Time: 716 hr

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