ChemSpider 2D Image | Ethyl [(4-methyl-2-oxo-3-propyl-2H-chromen-7-yl)oxy]acetate | C17H20O5

Ethyl [(4-methyl-2-oxo-3-propyl-2H-chromen-7-yl)oxy]acetate

  • Molecular FormulaC17H20O5
  • Average mass304.338 Da
  • Monoisotopic mass304.131073 Da
  • ChemSpider ID633714

More details:






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

(4-Methyl-2-oxo-3-propyl-2H-chromen-7-yloxy)-acetic acid ethyl ester
[(4-Méthyl-2-oxo-3-propyl-2H-chromén-7-yl)oxy]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(4-methyl-2-oxo-3-propyl-2H-1-benzopyran-7-yl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl [(4-methyl-2-oxo-3-propyl-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Ethyl-[(4-methyl-2-oxo-3-propyl-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
304889-90-5 [RN]
ethyl 2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate
ethyl 2-(4-methyl-2-oxo-3-propylchromen-7-yloxy)acetate
MFCD01462954

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

BAS 00872305 [DBID]
ZINC00133266 [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: 443.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 195.5±28.8 °C
    Index of Refraction: 1.524
    Molar Refractivity: 80.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 419.35
    ACD/KOC (pH 5.5): 2623.27
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 419.35
    ACD/KOC (pH 7.4): 2623.27
    Polar Surface Area: 62 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 264.2±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) =  3.70
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  427.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  156.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.16E-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):  7.981
           log Kow used: 3.70 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.1068 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.98E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.094E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.70  (KowWin est)
      Log Kaw used:  -5.789  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.489
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0829
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7489  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9437  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9130
       Biowin6 (MITI Non-Linear Model):   0.8901
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9368
     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):  0.00024 Pa (1.8E-006 mm Hg)
      Log Koa (Koawin est  ): 9.489
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0125 
           Octanol/air (Koa) model:  0.000757 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.311 
           Mackay model           :  0.5 
           Octanol/air (Koa) model:  0.0571 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  65.3795 E-12 cm3/molecule-sec
          Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.963 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
          Half-Life =     0.013 Days (at 7E11 mol/cm3)
          Half-Life =     18.599 Min
       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    :  951.8
          Log Koc:  2.979 
    
     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 = 2.151 (BCF = 141.5)
           log Kow used: 3.70 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.567E+004  hours   (1069 days)
        Half-Life from Model Lake : 2.801E+005  hours   (1.167E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              18.44  percent
        Total biodegradation:        0.23  percent
        Total sludge adsorption:    18.21  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       0.0125          0.287        1000       
       Water     17.6            900          1000       
       Soil      80.4            1.8e+003     1000       
       Sediment  2.04            8.1e+003     0          
         Persistence Time: 1.08e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement