ChemSpider 2D Image | Ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate | C18H14O4

Ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate

  • Molecular FormulaC18H14O4
  • Average mass294.301 Da
  • Monoisotopic mass294.089203 Da
  • ChemSpider ID2103432

More details:






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

4-(4-Oxo-4H-chromén-2-yl)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-oxo-4H-1-benzopyran-2-yl)-, ethyl ester [ACD/Index Name]
Ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate [ACD/IUPAC Name]
Ethyl-4-(4-oxo-4H-chromen-2-yl)benzoat [German] [ACD/IUPAC Name]
1UW

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

Maybridge3_004294 [DBID]
ZINC00173749 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 444.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 197.5±28.8 °C
Index of Refraction: 1.606
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 388.88
ACD/KOC (pH 5.5): 2485.38
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 388.88
ACD/KOC (pH 7.4): 2485.38
Polar Surface Area: 53 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 233.7±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  7.041
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8998 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 :   3.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.995E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -7.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9204
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6150
   Biowin6 (MITI Non-Linear Model):   0.5175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0965
 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):  0.000344 Pa (2.58E-006 mm Hg)
  Log Koa (Koawin est  ): 11.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00872 
       Octanol/air (Koa) model:  0.131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2722 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.455 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1275
      Log Koc:  3.106 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.185E-002  L/mol-sec
  Kb Half-Life at pH 8:      98.013  days   
  Kb Half-Life at pH 7:       2.683  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.412 (BCF = 25.85)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.251E+006  hours   (1.354E+005 days)
    Half-Life from Model Lake : 3.546E+007  hours   (1.478E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.003           1.71         1000       
   Water     11.4            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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