ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl acetate | C21H18O6

3-(1,3-Benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl acetate

  • Molecular FormulaC21H18O6
  • Average mass366.364 Da
  • Monoisotopic mass366.110352 Da
  • ChemSpider ID852885

More details:

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

3-(1,3-Benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl acetate [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(1,3-benzodioxol-5-yl)-6-ethyl-2-methyl- [ACD/Index Name]
Acétate de 3-(1,3-benzodioxol-5-yl)-6-éthyl-2-méthyl-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
[3-(1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] acetate
170241-47-1 [RN]
3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl acetate
3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl acetate
3-(benzo[d][1,3]dioxol-5-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl acetate
MFCD00525157

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

ZINC00630529 [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: 540.9±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: 238.1±30.2 °C
    Index of Refraction: 1.604
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 442.77
    ACD/KOC (pH 5.5): 2727.34
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 442.77
    ACD/KOC (pH 7.4): 2727.34
    Polar Surface Area: 71 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 278.9±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-010  (Modified Grain method)
    Subcooled liquid VP: 6.55E-008 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):  6.558
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.895E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -7.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2460
   Biowin2 (Non-Linear Model)     :   0.0691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2821
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6124
 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):  8.73E-006 Pa (6.55E-008 mm Hg)
  Log Koa (Koawin est  ): 11.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.344 
       Octanol/air (Koa) model:  0.0438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.778 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.3170 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.166 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.872499 E-17 cm3/molecule-sec
      Half-Life =     0.105 Days (at 7E11 mol/cm3)
      Half-Life =      2.530 Hrs
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.69
      Log Koc:  1.576 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.135E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.124  days   
  Kb Half-Life at pH 7:      11.243  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.053 (BCF = 11.3)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.48E+006  hours   (1.45E+005 days)
    Half-Life from Model Lake : 3.797E+007  hours   (1.582E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0176          0.649        1000       
   Water     15.8            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.84            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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