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Search term: MF = 'C_{26}H_{22}O_{6}'
ChemSpider 2D Image | 4-(4-Methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-8-methyl-2H-chromen-2-one | C26H22O6

4-(4-Methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-8-methyl-2H-chromen-2-one

  • Molecular FormulaC26H22O6
  • Average mass430.449 Da
  • Monoisotopic mass430.141632 Da
  • ChemSpider ID1398108

More details:

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

2H-1-Benzopyran-2-one, 4-(4-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-8-methyl- [ACD/Index Name]
4-(4-Methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-8-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-8-methyl-2H-chromen-2-one [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-7-[2-(3-méthoxyphényl)-2-oxoéthoxy]-8-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-(4-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-8-methylchromen-2-one
4-(4-Methoxy-phenyl)-7-[2-(3-methoxy-phenyl)-2-oxo-ethoxy]-8-methyl-chromen-2-one
500203-99-6 [RN]
AC1LWI0D
AGN-PC-0K92EQ
AKOS016363427
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 631.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 272.7±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 118.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2270.12
    ACD/KOC (pH 5.5): 8787.32
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2270.12
    ACD/KOC (pH 7.4): 8787.32
    Polar Surface Area: 71 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 343.5±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-013  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  0.6165
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052504 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.808E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -11.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1740
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1164  (months      )
   Biowin4 (Primary Survey Model) :   3.5963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6588
   Biowin6 (MITI Non-Linear Model):   0.3434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3827
 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):  2.84E-008 Pa (2.13E-010 mm Hg)
  Log Koa (Koawin est  ): 15.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  1.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3244 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.405 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.046E+005
      Log Koc:  5.019 

 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 = 1.621 (BCF = 41.82)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.813E+010  hours   (7.554E+008 days)
    Half-Life from Model Lake : 1.978E+011  hours   (8.241E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.00198         0.786        1000       
   Water     8.78            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  3.44            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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