ChemSpider 2D Image | MFCD00708041 | C20H18O5

MFCD00708041

  • Molecular FormulaC20H18O5
  • Average mass338.354 Da
  • Monoisotopic mass338.115417 Da
  • ChemSpider ID2096246

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

2-(2-Oxo-4-phenyl-2H-chromen-7-yloxy)-propionic acid ethyl ester
2-[(2-Oxo-4-phényl-2H-chromén-7-yl)oxy]propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoate [ACD/IUPAC Name]
Ethyl-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoat [German] [ACD/IUPAC Name]
MFCD00708041
Propanoic acid, 2-[(2-oxo-4-phenyl-2H-1-benzopyran-7-yl)oxy]-, ethyl ester [ACD/Index Name]
270596-07-1 [RN]
7-[1-(ethoxycarbonyl)ethoxy]-4-phenylcoumarin
ethyl 2-((2-oxo-4-phenyl-2H-chromen-7-yl)oxy)propanoate
ethyl 2-(2-oxo-4-phenylchromen-7-yl)oxypropanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00480309 [DBID]
Maybridge4_002010 [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: 496.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 218.7±28.8 °C
    Index of Refraction: 1.582
    Molar Refractivity: 91.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 693.61
    ACD/KOC (pH 5.5): 3760.72
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 693.61
    ACD/KOC (pH 7.4): 3760.72
    Polar Surface Area: 62 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 273.2±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-009  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  58.68
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.936 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 :   3.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.907E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -5.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7155
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7452  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8126  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4599
   Biowin6 (MITI Non-Linear Model):   0.2020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0705
 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):  2.6E-005 Pa (1.95E-007 mm Hg)
  Log Koa (Koawin est  ): 8.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  5.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.00445 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.0471 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.770000 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.997 Hrs
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  885.6
      Log Koc:  2.947 

 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 = 1.188 (BCF = 15.4)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.555E+004  hours   (1481 days)
    Half-Life from Model Lake : 3.879E+005  hours   (1.616E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.0334          0.684        1000       
   Water     23.3            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.175           8.1e+003     0          
     Persistence Time: 953 hr

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