ChemSpider 2D Image | MFCD00709983 | C23H24O5

MFCD00709983

  • Molecular FormulaC23H24O5
  • Average mass380.434 Da
  • Monoisotopic mass380.162384 Da
  • ChemSpider ID852837

More details:

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

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-7-isopropoxy-6-propyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-7-isopropoxy-6-propyl-4H-chromen-4-one [ACD/IUPAC Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-7-isopropoxy-6-propyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(2,3-DIHYDRO-BENZO(1,4)DIOXIN-6-YL)-7-ISOPROPOXY-6-PROPYL-CHROMEN-4-ONE
4H-1-Benzopyran-4-one, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(1-methylethoxy)-6-propyl- [ACD/Index Name]
MFCD00709983
202843-25-2 [RN]
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(propan-2-yloxy)-6-propyl-4H-chromen-4-one
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-propan-2-yloxy-6-propylchromen-4-one
3-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-7-(methylethoxy)-6-propylchromen-4-one

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

ZINC00630464 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 535.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 233.3±30.2 °C
    Index of Refraction: 1.582
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.65
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1855.94
    ACD/KOC (pH 5.5): 7607.37
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1855.94
    ACD/KOC (pH 7.4): 7607.37
    Polar Surface Area: 54 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 314.9±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-010  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  0.3981
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.519E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -7.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1970
   Biowin2 (Non-Linear Model)     :   0.0096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1275  (months      )
   Biowin4 (Primary Survey Model) :   3.3429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1164
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9396
 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):  6.87E-006 Pa (5.15E-008 mm Hg)
  Log Koa (Koawin est  ): 12.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  0.469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 459.5962 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.756 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.600000 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.198 Hrs
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  359.3
      Log Koc:  2.555 

 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 = 2.073 (BCF = 118.2)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.821E+006  hours   (7.589E+004 days)
    Half-Life from Model Lake : 1.987E+007  hours   (8.279E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.00978         0.475        1000       
   Water     10.3            1.44e+003    1000       
   Soil      73.9            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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