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Search term: HWDOSUKXDDAFDC (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 7,7'-[1,3-Propanediylbis(oxy)]bis(4-methyl-2H-chromen-2-one) | C23H20O6

7,7'-[1,3-Propanediylbis(oxy)]bis(4-methyl-2H-chromen-2-one)

  • Molecular FormulaC23H20O6
  • Average mass392.401 Da
  • Monoisotopic mass392.125977 Da
  • ChemSpider ID330989

More details:

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

2H-1-Benzopyran-2-one, 7,7'-[1,3-propanediylbis(oxy)]bis[4-methyl- [ACD/Index Name]
4-Methyl-7-(3-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)propoxy)-2H-chromen-2-one
7,7'-[1,3-Propandiylbis(oxy)]bis(4-methyl-2H-chromen-2-on) [German] [ACD/IUPAC Name]
7,7'-[1,3-Propanediylbis(oxy)]bis(4-methyl-2H-chromen-2-one) [ACD/IUPAC Name]
7,7'-[1,3-Propanediylbis(oxy)]bis(4-méthyl-2H-chromén-2-one) [French] [ACD/IUPAC Name]
4-methyl-7-[3-(4-methyl-2-oxochromen-7-yl)oxypropoxy]chromen-2-one
4-METHYL-7-{3-[(4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY]PROPOXY}-2H-CHROMEN-2-ONE
4-METHYL-7-{3-[(4-METHYL-2-OXOCHROMEN-7-YL)OXY]PROPOXY}CHROMEN-2-ONE
66346-15-4 [RN]

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

AIDS139533 [DBID]
AIDS-139533 [DBID]
NCI60_017014 [DBID]
NSC648887 [DBID]
ZINC01631596 [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: 615.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 268.7±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 774.24
    ACD/KOC (pH 5.5): 4068.74
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 774.24
    ACD/KOC (pH 7.4): 4068.74
    Polar Surface Area: 71 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 306.1±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-012  (Modified Grain method)
    Subcooled liquid VP: 5.9E-010 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):  115.7
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -5.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2144
   Biowin2 (Non-Linear Model)     :   0.2204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4337
   Biowin6 (MITI Non-Linear Model):   0.0711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0041
 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):  7.87E-008 Pa (5.9E-010 mm Hg)
  Log Koa (Koawin est  ): 7.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.1 
       Octanol/air (Koa) model:  1.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 495.6819 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.536 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.630001 E-17 cm3/molecule-sec
      Half-Life =     0.062 Days (at 7E11 mol/cm3)
      Half-Life =      1.476 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303.5
      Log Koc:  2.482 

 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 = 0.625 (BCF = 4.216)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.79E+004  hours   (1579 days)
    Half-Life from Model Lake : 4.137E+005  hours   (1.724E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.025           0.383        1000       
   Water     36.3            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 745 hr

    Click to predict properties on the Chemicalize site


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