ChemSpider 2D Image | 4-Oxo-3-[(1E)-3-oxo-1-propen-1-yl]-4H-chromen-6-yl acetate | C14H10O5

4-Oxo-3-[(1E)-3-oxo-1-propen-1-yl]-4H-chromen-6-yl acetate

  • Molecular FormulaC14H10O5
  • Average mass258.226 Da
  • Monoisotopic mass258.052826 Da
  • ChemSpider ID1362124

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Propenal, 3-[6-(acetyloxy)-4-oxo-4H-1-benzopyran-3-yl]-, (2E)- [ACD/Index Name]
4-Oxo-3-[(1E)-3-oxo-1-propen-1-yl]-4H-chromen-6-yl acetate [ACD/IUPAC Name]
4-Oxo-3-[(1E)-3-oxo-1-propen-1-yl]-4H-chromen-6-yl-acetat [German] [ACD/IUPAC Name]
4-Oxo-3-[(1E)-3-oxoprop-1-en-1-yl]-4H-chromen-6-yl acetate
Acétate de 4-oxo-3-[(1E)-3-oxo-1-propén-1-yl]-4H-chromén-6-yle [French] [ACD/IUPAC Name]
(E)-4-oxo-3-(3-oxoprop-1-en-1-yl)-4H-chromen-6-yl acetate
[4-oxo-3-[(E)-3-oxoprop-1-enyl]chromen-6-yl] acetate
124980-69-4 [RN]
3-((1E)-3-oxoprop-1-enyl)-4-oxochromen-6-yl acetate
4-oxo-3-(3-oxoprop-1-enyl)-4H-chromen-6-yl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/33211031 [DBID]
ZINC02024639 [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: 411.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 184.8±28.8 °C
    Index of Refraction: 1.641
    Molar Refractivity: 67.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.08
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 3.89
    ACD/KOC (pH 5.5): 92.08
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 3.89
    ACD/KOC (pH 7.4): 92.08
    Polar Surface Area: 70 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 185.9±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-007  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  2150
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1700.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -9.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2222
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9557  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0556
   Biowin6 (MITI Non-Linear Model):   0.9470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3302
 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):  0.00165 Pa (1.24E-005 mm Hg)
  Log Koa (Koawin est  ): 10.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.0125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0615 
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  0.5 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9288 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.380 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.648000 E-17 cm3/molecule-sec
      Half-Life =     1.769 Days (at 7E11 mol/cm3)
      Half-Life =     42.444 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.74
      Log Koc:  1.069 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.788E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.118  days   
  Kb Half-Life at pH 7:      21.178  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.642 (BCF = 0.2279)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.325E+008  hours   (5.521E+006 days)
    Half-Life from Model Lake : 1.446E+009  hours   (6.023E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       9.58e-005       4.28         1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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