ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-2-oxo-2H-chromen-7-yl acetate | C18H12O6

3-(1,3-Benzodioxol-5-yl)-2-oxo-2H-chromen-7-yl acetate

  • Molecular FormulaC18H12O6
  • Average mass324.284 Da
  • Monoisotopic mass324.063385 Da
  • ChemSpider ID809601

More details:

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

2H-1-Benzopyran-2-one, 7-(acetyloxy)-3-(1,3-benzodioxol-5-yl)- [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-2-oxo-2H-chromen-7-yl acetate [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-2-oxo-2H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-(1,3-benzodioxol-5-yl)-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl] acetate
163130-58-3 [RN]
2H-1-BENZOPYRAN-2-ONE, 7-(ACETYLOXY)-3-(1,3-BENZODIOXOL-5-YL)
3-(benzo[d][1,3]dioxol-5-yl)-2-oxo-2H-chromen-7-yl acetate
AC1LICNS
AGN-PC-0JY6EJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00519232 [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: 522.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 233.6±30.2 °C
    Index of Refraction: 1.635
    Molar Refractivity: 81.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 201.82
    ACD/KOC (pH 5.5): 1554.19
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 201.82
    ACD/KOC (pH 7.4): 1554.19
    Polar Surface Area: 71 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 228.1±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  109.9
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  330.29 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 :   1.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.697E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -7.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2468
   Biowin2 (Non-Linear Model)     :   0.4265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8183  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5073
   Biowin6 (MITI Non-Linear Model):   0.1934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1147
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 9.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.000843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.0632 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.1269 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.270000 E-17 cm3/molecule-sec
      Half-Life =     0.080 Days (at 7E11 mol/cm3)
      Half-Life =      1.927 Hrs
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.7
      Log Koc:  1.426 

 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 = 1.018 (BCF = 10.41)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.714E+005  hours   (3.631E+004 days)
    Half-Life from Model Lake : 9.506E+006  hours   (3.961E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.0265          0.697        1000       
   Water     24.4            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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