ChemSpider 2D Image | 3-(2-Methoxyphenoxy)-7-[(3-methyl-2-buten-1-yl)oxy]-4H-chromen-4-one | C21H20O5

3-(2-Methoxyphenoxy)-7-[(3-methyl-2-buten-1-yl)oxy]-4H-chromen-4-one

  • Molecular FormulaC21H20O5
  • Average mass352.380 Da
  • Monoisotopic mass352.131073 Da
  • ChemSpider ID1090379

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

3-(2-Methoxyphenoxy)-7-[(3-methyl-2-buten-1-yl)oxy]-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(2-Methoxyphenoxy)-7-[(3-methyl-2-buten-1-yl)oxy]-4H-chromen-4-one [ACD/IUPAC Name]
3-(2-Méthoxyphénoxy)-7-[(3-méthyl-2-butén-1-yl)oxy]-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(2-methoxyphenoxy)-7-[(3-methylbut-2-en-1-yl)oxy]-4H-chromen-4-one
4H-1-Benzopyran-4-one, 3-(2-methoxyphenoxy)-7-[(3-methyl-2-buten-1-yl)oxy]- [ACD/Index Name]
3-(2-methoxyphenoxy)-7-((3-methylbut-2-en-1-yl)oxy)-4H-chromen-4-one
3-(2-methoxyphenoxy)-7-(3-methylbut-2-enoxy)chromen-4-one
3-(2-methoxyphenoxy)-7-(3-methylbut-2-enyloxy)chromen-4-one
3-(2-Methoxy-phenoxy)-7-(3-methyl-but-2-enyloxy)-chromen-4-one
3-(2-METHOXYPHENOXY)-7-[(3-METHYLBUT-2-EN-1-YL)OXY]CHROMEN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01124083 [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: 495.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 216.9±28.8 °C
    Index of Refraction: 1.585
    Molar Refractivity: 97.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 924.14
    ACD/KOC (pH 5.5): 4618.21
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 924.14
    ACD/KOC (pH 7.4): 4618.21
    Polar Surface Area: 54 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 292.0±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.96E-007 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):  0.8734
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047253 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 :   2.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.922E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -7.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1143
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1655  (months      )
   Biowin4 (Primary Survey Model) :   3.6256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6830
   Biowin6 (MITI Non-Linear Model):   0.4657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1285
 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):  2.61E-005 Pa (1.96E-007 mm Hg)
  Log Koa (Koawin est  ): 11.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.0839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.87 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.1140 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.761 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    47.375000 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.834 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.003E+004
      Log Koc:  4.778 

 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 = 1.919 (BCF = 83)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.973E+005  hours   (2.072E+004 days)
    Half-Life from Model Lake : 5.425E+006  hours   (2.261E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.00769         0.335        1000       
   Water     11.4            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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