ChemSpider 2D Image | MFCD00709979 | C23H24O5

MFCD00709979

  • Molecular FormulaC23H24O5
  • Average mass380.434 Da
  • Monoisotopic mass380.162384 Da
  • ChemSpider ID852838

More details:

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

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-isopropoxy-2-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-isopropoxy-2-methyl-4H-chromen-4-one [ACD/IUPAC Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-éthyl-7-isopropoxy-2-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-7-(1-methylethoxy)- [ACD/Index Name]
MFCD00709979
202843-23-0 [RN]
3-(2,3-2H-BENZO(1,4)DIOXIN-6-YL)-6-ETHYL-7-ISOPROPOXY-2-METHYL-CHROMEN-4-ONE
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-7-(propan-2-yloxy)-4H-chromen-4-one
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-7-propan-2-yloxychromen-4-one
3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-ethyl-7-isopropoxy-2-methyl-4H-chromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00630465 [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: 532.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 231.8±30.2 °C
    Index of Refraction: 1.579
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1806.98
    ACD/KOC (pH 5.5): 7463.19
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1806.98
    ACD/KOC (pH 7.4): 7463.19
    Polar Surface Area: 54 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 316.4±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-010  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  0.3564
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2893 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 :   7.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.003E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -7.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.269
      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)    :   0.0612
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9717
 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):  7.27E-006 Pa (5.45E-008 mm Hg)
  Log Koa (Koawin est  ): 12.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  0.456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 493.6404 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.601 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): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322.1
      Log Koc:  2.508 

 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 = 2.116 (BCF = 130.6)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.543E+006  hours   (6.43E+004 days)
    Half-Life from Model Lake : 1.684E+007  hours   (7.015E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.00897         0.431        1000       
   Water     10.1            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  17.7            1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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