ChemSpider 2D Image | 7-ACETOXYCOUMARIN | C11H8O4

7-ACETOXYCOUMARIN

  • Molecular FormulaC11H8O4
  • Average mass204.179 Da
  • Monoisotopic mass204.042252 Da
  • ChemSpider ID809153

More details:

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

10387-49-2 [RN]
2H-1-Benzopyran-2-one, 7-(acetyloxy)- [ACD/Index Name]
2-Oxo-2H-chromen-7-yl acetate [ACD/IUPAC Name]
2-Oxo-2H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
2-OXOCHROMEN-7-YL ACETATE
7-ACETOXYCOUMARIN
Acétate de 2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
(2-oxochromen-7-yl) acetate
[10387-49-2] [RN]
2H-1-Benzopyran-2-one,7-(acetyloxy)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00518315 [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: 366.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 191.5±24.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 51.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.73
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.07
    ACD/KOC (pH 5.5): 155.15
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.07
    ACD/KOC (pH 7.4): 155.15
    Polar Surface Area: 53 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 154.7±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000151 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):  1234
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1078.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.706E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -5.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9987
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0284  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0111  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8296
   Biowin6 (MITI Non-Linear Model):   0.8766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6669
 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):  0.0201 Pa (0.000151 mm Hg)
  Log Koa (Koawin est  ): 7.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  4.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00535 
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.000354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2720 E-12 cm3/molecule-sec
      Half-Life =     0.806 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.671 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
   Fraction sorbed to airborne particulates (phi): 0.00857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.02
      Log Koc:  1.806 

 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 = 0.678 (BCF = 4.764)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.001E+004  hours   (417 days)
    Half-Life from Model Lake : 1.093E+005  hours   (4554 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.563           7.81         1000       
   Water     31.3            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.0904          3.24e+003    0          
     Persistence Time: 470 hr

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