ChemSpider 2D Image | Ethyl 2-(2-oxo-2H-chromen-7-yloxy)propanoate | C14H14O5

Ethyl 2-(2-oxo-2H-chromen-7-yloxy)propanoate

  • Molecular FormulaC14H14O5
  • Average mass262.258 Da
  • Monoisotopic mass262.084137 Da
  • ChemSpider ID2964652

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

2-[(2-Oxo-2H-chromén-7-yl)oxy]propanoate d'éthyle [French] [ACD/IUPAC Name]
314262-30-1 [RN]
Ethyl 2-(2-oxo-2H-chromen-7-yloxy)propanoate
Ethyl 2-[(2-oxo-2H-chromen-7-yl)oxy]propanoate [ACD/IUPAC Name]
Ethyl-2-[(2-oxo-2H-chromen-7-yl)oxy]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-, ethyl ester [ACD/Index Name]
[314262-30-1] [RN]
2-(2-Oxo-2H-chromen-7-yloxy)-propionic acid ethyl ester
AC1MVKMN
AGN-PC-0JY6BU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_001644 [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: 410.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 183.5±28.8 °C
    Index of Refraction: 1.545
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.16
    ACD/KOC (pH 5.5): 329.95
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.16
    ACD/KOC (pH 7.4): 329.95
    Polar Surface Area: 62 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 211.0±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-006  (Modified Grain method)
    Subcooled liquid VP: 2.15E-005 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):  5228
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2945.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.360E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -4.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6237
   Biowin2 (Non-Linear Model)     :   0.9823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8914  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9175  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6514
   Biowin6 (MITI Non-Linear Model):   0.5624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2559
 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):  0.00287 Pa (2.15E-005 mm Hg)
  Log Koa (Koawin est  ): 5.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  4.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0364 
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  3.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.8404 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
      Half-Life =     0.236 Days (at 7E11 mol/cm3)
      Half-Life =      5.659 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.97
      Log Koc:  1.361 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1402  hours   (58.42 days)
    Half-Life from Model Lake : 1.543E+004  hours   (643 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.133           0.9          1000       
   Water     46.2            360          1000       
   Soil      53.6            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 344 hr

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