ChemSpider 2D Image | 4-Propionylphenyl 6-methoxy-2-oxo-2H-chromene-3-carboxylate | C20H16O6

4-Propionylphenyl 6-methoxy-2-oxo-2H-chromene-3-carboxylate

  • Molecular FormulaC20H16O6
  • Average mass352.337 Da
  • Monoisotopic mass352.094696 Da
  • ChemSpider ID1080234

More details:

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

2H-1-Benzopyran-3-carboxylic acid, 6-methoxy-2-oxo-, 4-(1-oxopropyl)phenyl ester [ACD/Index Name]
4-Propionylphenyl 6-methoxy-2-oxo-2H-chromene-3-carboxylate [ACD/IUPAC Name]
4-Propionylphenyl-6-methoxy-2-oxo-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
6-Méthoxy-2-oxo-2H-chromène-3-carboxylate de 4-propionylphényle [French] [ACD/IUPAC Name]
(4-propanoylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
4-propanoylphenyl 6-methoxy-2-oxo-2H-chromene-3-carboxylate
4-propanoylphenyl 6-methoxy-2-oxochromene-3-carboxylate
6-Methoxy-2-oxo-2H-chromene-3-carboxylic acid 4-propionyl-phenyl ester
700849-90-7 [RN]

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

ZINC01109318 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 584.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 258.2±30.2 °C
    Index of Refraction: 1.596
    Molar Refractivity: 91.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 310.89
    ACD/KOC (pH 5.5): 2117.47
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 310.89
    ACD/KOC (pH 7.4): 2117.47
    Polar Surface Area: 79 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 270.3±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2.71E-008 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):  37.63
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.795E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -10.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0669
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6204  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8522  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7783
   Biowin6 (MITI Non-Linear Model):   0.6770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0912
 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):  3.61E-006 Pa (2.71E-008 mm Hg)
  Log Koa (Koawin est  ): 13.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  4.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3887 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.367 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  585.3
      Log Koc:  2.767 

 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 = 0.446 (BCF = 2.791)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.998E+009  hours   (8.326E+007 days)
    Half-Life from Model Lake :  2.18E+010  hours   (9.083E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.000205        5.24         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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