ChemSpider 2D Image | 6-Ethyl-4-methyl-2-oxo-2H-chromen-7-yl benzoate | C19H16O4

6-Ethyl-4-methyl-2-oxo-2H-chromen-7-yl benzoate

  • Molecular FormulaC19H16O4
  • Average mass308.328 Da
  • Monoisotopic mass308.104858 Da
  • ChemSpider ID2159865

More details:

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

2H-1-Benzopyran-2-one, 7-(benzoyloxy)-6-ethyl-4-methyl- [ACD/Index Name]
6-Ethyl-4-methyl-2-oxo-2H-chromen-7-yl benzoate [ACD/IUPAC Name]
6-Ethyl-4-methyl-2-oxo-2H-chromen-7-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 6-éthyl-4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
(6-ethyl-4-methyl-2-oxochromen-7-yl) benzoate
312505-94-5 [RN]
6-ethyl-4-methyl-2-oxochromen-7-yl benzoate
AC1MEXCX
AGN-PC-0KMELT
Benzoic acid 6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1923/0080877 [DBID]
AG-205/12009005 [DBID]
BIM-0045321.P001 [DBID]
CBMicro_045229 [DBID]
ZINC04113463 [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: 517.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 268.9±28.5 °C
    Index of Refraction: 1.597
    Molar Refractivity: 85.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1860.87
    ACD/KOC (pH 5.5): 7621.85
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1860.87
    ACD/KOC (pH 7.4): 7621.85
    Polar Surface Area: 53 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 251.3±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  0.8226
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.425E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -5.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1319
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7972  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4912
   Biowin6 (MITI Non-Linear Model):   0.3319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3755
 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):  5.25E-005 Pa (3.94E-007 mm Hg)
  Log Koa (Koawin est  ): 10.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0571 
       Octanol/air (Koa) model:  0.0107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.461 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8873 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.577 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): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7887
      Log Koc:  3.897 

 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 = 3.019 (BCF = 1046)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.706E+004  hours   (1127 days)
    Half-Life from Model Lake : 2.953E+005  hours   (1.23E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0493          1.57         1000       
   Water     12.6            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  19.9            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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