ChemSpider 2D Image | 3-(4-Methylphenoxy)-4-oxo-4H-chromen-7-yl 3,3-dimethylbutanoate | C22H22O5

3-(4-Methylphenoxy)-4-oxo-4H-chromen-7-yl 3,3-dimethylbutanoate

  • Molecular FormulaC22H22O5
  • Average mass366.407 Da
  • Monoisotopic mass366.146729 Da
  • ChemSpider ID859570

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

3-(4-Methylphenoxy)-4-oxo-4H-chromen-7-yl 3,3-dimethylbutanoate [ACD/IUPAC Name]
3-(4-Methylphenoxy)-4-oxo-4H-chromen-7-yl-3,3-dimethylbutanoat [German] [ACD/IUPAC Name]
3,3-Diméthylbutanoate de 3-(4-méthylphénoxy)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3,3-dimethyl-, 3-(4-methylphenoxy)-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
[3-(4-methylphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate
3-(4-methylphenoxy)-4-oxochromen-7-yl 3,3-dimethylbutanoate
451451-33-5 [RN]
4-oxo-3-(p-tolyloxy)-4H-chromen-7-yl 3,3-dimethylbutanoate
AC1LKJVM
AKOS002240978
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41249494 [DBID]
ZINC00645456 [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: 481.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.6±16.7 °C
    Index of Refraction: 1.576
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2398.56
    ACD/KOC (pH 5.5): 9140.38
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2398.56
    ACD/KOC (pH 7.4): 9140.38
    Polar Surface Area: 62 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 304.6±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-009  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  0.2046
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.766E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -5.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4094
   Biowin2 (Non-Linear Model)     :   0.2901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1534  (months      )
   Biowin4 (Primary Survey Model) :   3.3712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4976
   Biowin6 (MITI Non-Linear Model):   0.1457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0577
 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):  3.05E-005 Pa (2.29E-007 mm Hg)
  Log Koa (Koawin est  ): 10.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0983 
       Octanol/air (Koa) model:  0.0191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.78 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  0.604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.8611 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.860000 E-17 cm3/molecule-sec
      Half-Life =     0.616 Days (at 7E11 mol/cm3)
      Half-Life =     14.787 Hrs
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  501.3
      Log Koc:  2.700 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.961E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.427  years  
  Kb Half-Life at pH 7:      44.268  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.251 (BCF = 1781)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.643E+004  hours   (1101 days)
    Half-Life from Model Lake : 2.885E+005  hours   (1.202E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.02            1.07         1000       
   Water     7.87            1.44e+003    1000       
   Soil      60.3            2.88e+003    1000       
   Sediment  31.8            1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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