ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-2,6-diethyl-4-oxo-4H-chromen-7-yl propionate | C23H22O6

3-(1,3-Benzodioxol-5-yl)-2,6-diethyl-4-oxo-4H-chromen-7-yl propionate

  • Molecular FormulaC23H22O6
  • Average mass394.417 Da
  • Monoisotopic mass394.141632 Da
  • ChemSpider ID852765

More details:

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

3-(1,3-Benzodioxol-5-yl)-2,6-diethyl-4-oxo-4H-chromen-7-yl propionate [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-2,6-diethyl-4-oxo-4H-chromen-7-ylpropionat [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-2,6-diethyl-7-(1-oxopropoxy)- [ACD/Index Name]
Propionate de 3-(1,3-benzodioxol-5-yl)-2,6-diéthyl-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
[3-(1,3-benzodioxol-5-yl)-2,6-diethyl-4-oxochromen-7-yl] propanoate
159647-55-9 [RN]
3-(benzo[d][1,3]dioxol-5-yl)-2,6-diethyl-4-oxo-4H-chromen-7-yl propionate
AC1LK2NU
AGN-PC-0JYYD4
MCULE-7396912279
More...

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

EU-0069785 [DBID]
ZINC00630382 [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: 558.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 243.4±30.2 °C
    Index of Refraction: 1.587
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.60
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1240.76
    ACD/KOC (pH 5.5): 5702.45
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1240.76
    ACD/KOC (pH 7.4): 5702.45
    Polar Surface Area: 71 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 313.0±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-010  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  0.6394
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73253 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 :   5.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -7.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2326
   Biowin2 (Non-Linear Model)     :   0.0475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2975
   Biowin6 (MITI Non-Linear Model):   0.0424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5604
 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):  2.27E-006 Pa (1.7E-008 mm Hg)
  Log Koa (Koawin est  ): 11.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  0.237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.7988 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.973 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    30.874998 E-17 cm3/molecule-sec
      Half-Life =     0.037 Days (at 7E11 mol/cm3)
      Half-Life =     53.449 Min
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.7
      Log Koc:  2.148 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.023E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.332  days   
  Kb Half-Life at pH 7:      13.319  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.809 (BCF = 64.47)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.047E+006  hours   (8.53E+004 days)
    Half-Life from Model Lake : 2.233E+007  hours   (9.305E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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          0.463        1000       
   Water     15.5            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  8.25            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement