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ChemSpider 2D Image | MFCD00708040 | C19H16O5

MFCD00708040

  • Molecular FormulaC19H16O5
  • Average mass324.327 Da
  • Monoisotopic mass324.099762 Da
  • ChemSpider ID2081484

More details:

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

(2-Oxo-4-phenyl-2H-chromen-7-yloxy)-acetic acid ethyl ester
[(2-Oxo-4-phényl-2H-chromén-7-yl)oxy]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2-oxo-4-phenyl-2H-1-benzopyran-7-yl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl [(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
ethyl 2-[(2-oxo-4-phenyl-2H-7-chromenyl)oxy]acetate
Ethyl-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
MFCD00708040
5614-80-2 [RN]
7-(ethoxycarbonylmethoxy)-4-phenylcoumarin
ethyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00480307 [DBID]
ZINC03892423 [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: 492.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 218.2±28.8 °C
    Index of Refraction: 1.591
    Molar Refractivity: 86.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 538.61
    ACD/KOC (pH 5.5): 3137.99
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 538.61
    ACD/KOC (pH 7.4): 3137.99
    Polar Surface Area: 62 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 256.3±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  54.5
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.009E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -7.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2015
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8011
   Biowin6 (MITI Non-Linear Model):   0.7765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7114
 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):  2.63E-005 Pa (1.97E-007 mm Hg)
  Log Koa (Koawin est  ): 10.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.00568 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.805 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  0.312 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5267 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.271 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3691
      Log Koc:  3.567 

 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 = 1.292 (BCF = 19.59)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.559E+006  hours   (1.066E+005 days)
    Half-Life from Model Lake : 2.792E+007  hours   (1.163E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.0141          0.88         1000       
   Water     17.5            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.17            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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