ChemSpider 2D Image | Ethyl 3-(7-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxopropanoate | C14H12O6

Ethyl 3-(7-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxopropanoate

  • Molecular FormulaC14H12O6
  • Average mass276.241 Da
  • Monoisotopic mass276.063385 Da
  • ChemSpider ID4633251

More details:

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

2H-1-Benzopyran-3-propanoic acid, 7-hydroxy-β,2-dioxo-, ethyl ester [ACD/Index Name]
3-(7-Hydroxy-2-oxo-2H-chromén-3-yl)-3-oxopropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(7-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxopropanoate [ACD/IUPAC Name]
Ethyl-3-(7-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxopropanoat [German] [ACD/IUPAC Name]
3-(7-Hydroxy-2-oxo-2H-chromen-3-yl)-3-oxo-propionic acid ethyl ester
327187-68-8 [RN]
AC1NW2GQ
AE-848/32604010
AGN-PC-0LREJC
CHEMBL153406
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03177282 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 516.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 199.4±23.6 °C
    Index of Refraction: 1.588
    Molar Refractivity: 66.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.24
    ACD/KOC (pH 5.5): 309.10
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 10.88
    ACD/KOC (pH 7.4): 158.35
    Polar Surface Area: 90 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 197.8±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  3.27e+004
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7214.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.202E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -13.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0870
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9030  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9246  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8898
   Biowin6 (MITI Non-Linear Model):   0.8841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4812
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7070 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.080 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.03
      Log Koc:  1.813 

 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: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+012  hours   (4.189E+010 days)
    Half-Life from Model Lake : 1.097E+013  hours   (4.569E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.69e-007       3.16         1000       
   Water     37.9            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr

    Click to predict properties on the Chemicalize site


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