ChemSpider 2D Image | 3-(2-Methoxyphenyl)-2-methyl-7-[(3-methyl-2-buten-1-yl)oxy]-4H-chromen-4-one | C22H22O4

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

  • Molecular FormulaC22H22O4
  • Average mass350.408 Da
  • Monoisotopic mass350.151794 Da
  • ChemSpider ID1258049

More details:

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

3-(2-Methoxyphenyl)-2-methyl-7-[(3-methyl-2-buten-1-yl)oxy]-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(2-Methoxyphenyl)-2-methyl-7-[(3-methyl-2-buten-1-yl)oxy]-4H-chromen-4-one [ACD/IUPAC Name]
3-(2-Méthoxyphényl)-2-méthyl-7-[(3-méthyl-2-butén-1-yl)oxy]-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(2-methoxyphenyl)-2-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-4H-chromen-4-one
4H-1-Benzopyran-4-one, 3-(2-methoxyphenyl)-2-methyl-7-[(3-methyl-2-buten-1-yl)oxy]- [ACD/Index Name]
3-(2-methoxyphenyl)-2-methyl-7-((3-methylbut-2-en-1-yl)oxy)-4H-chromen-4-one
3-(2-methoxyphenyl)-2-methyl-7-(3-methylbut-2-enoxy)chromen-4-one
3-(2-methoxyphenyl)-2-methyl-7-(3-methylbut-2-enyloxy)chromen-4-one
3-(2-Methoxy-phenyl)-2-methyl-7-(3-methyl-but-2-enyloxy)-chromen-4-one
3-(2-METHOXYPHENYL)-2-METHYL-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

ZINC01464236 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 516.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 225.8±30.2 °C
    Index of Refraction: 1.575
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.97
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1920.83
    ACD/KOC (pH 5.5): 7796.84
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1920.83
    ACD/KOC (pH 7.4): 7796.84
    Polar Surface Area: 45 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 304.7±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-009  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  0.04427
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014215 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 :   6.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.135E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -7.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9833
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2280  (months      )
   Biowin4 (Primary Survey Model) :   3.5513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4879
   Biowin6 (MITI Non-Linear Model):   0.1959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0556
 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-005 Pa (2.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  9.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.3350 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.173 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   111.250000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.834 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.493E+004
      Log Koc:  4.740 

 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 = 3.098 (BCF = 1252)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.715E+006  hours   (7.147E+004 days)
    Half-Life from Model Lake : 1.871E+007  hours   (7.796E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.00192         0.187        1000       
   Water     2.85            1.44e+003    1000       
   Soil      39.3            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 3.99e+003 hr

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