ChemSpider 2D Image | 4-Methyl-2-oxo-8-propionyl-2H-chromen-7-yl propionate | C16H16O5

4-Methyl-2-oxo-8-propionyl-2H-chromen-7-yl propionate

  • Molecular FormulaC16H16O5
  • Average mass288.295 Da
  • Monoisotopic mass288.099762 Da
  • ChemSpider ID791509

More details:

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

2H-1-Benzopyran-2-one, 4-methyl-7-(1-oxopropoxy)-8-(1-oxopropyl)- [ACD/Index Name]
4-Methyl-2-oxo-8-propionyl-2H-chromen-7-yl propionate [ACD/IUPAC Name]
4-Methyl-2-oxo-8-propionyl-2H-chromen-7-ylpropionat [German] [ACD/IUPAC Name]
Propionate de 4-méthyl-2-oxo-8-propionyl-2H-chromén-7-yle [French] [ACD/IUPAC Name]
(4-methyl-2-oxo-8-propanoylchromen-7-yl) propanoate
376381-90-7 [RN]
4-methyl-2-oxo-8-propanoyl-2H-chromen-7-yl propanoate

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

ZINC00485808 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 472.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 211.0±28.8 °C
    Index of Refraction: 1.546
    Molar Refractivity: 75.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.37
    ACD/KOC (pH 5.5): 508.42
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.37
    ACD/KOC (pH 7.4): 508.42
    Polar Surface Area: 70 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 237.3±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  39.38
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.071E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -7.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9655
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8200  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8675  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7823
   Biowin6 (MITI Non-Linear Model):   0.7530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3368
 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):  0.00024 Pa (1.8E-006 mm Hg)
  Log Koa (Koawin est  ): 10.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.0143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.311 
       Mackay model           :  0.5 
       Octanol/air (Koa) model:  0.533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0162 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.773 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115
      Log Koc:  2.061 

 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 = 0.770 (BCF = 5.885)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.367E+006  hours   (9.862E+004 days)
    Half-Life from Model Lake : 2.582E+007  hours   (1.076E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.0108          1.59         1000       
   Water     17.4            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.292           3.24e+003    0          
     Persistence Time: 741 hr

    Click to predict properties on the Chemicalize site


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