ChemSpider 2D Image | 3-(4-Methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl pivalate | C22H22O5

3-(4-Methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl pivalate

  • Molecular FormulaC22H22O5
  • Average mass366.407 Da
  • Monoisotopic mass366.146729 Da
  • ChemSpider ID1097628

More details:

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

3-(4-Methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl pivalate [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-ylpivalat [German] [ACD/IUPAC Name]
Pivalate de 3-(4-méthoxyphényl)-2-méthyl-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 2,2-dimethylpropanoate
2,2-Dimethyl-propionic acid 3-(4-methoxy-phenyl)-2-methyl-4-oxo-4H-chromen-7-yl ester
3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 2,2-dimethylpropanoate
3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl 2,2-dimethylpropanoate
610752-35-7 [RN]

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

ZINC01135408 [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: 504.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 263.5±18.1 °C
    Index of Refraction: 1.567
    Molar Refractivity: 100.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1553.60
    ACD/KOC (pH 5.5): 6698.22
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1553.60
    ACD/KOC (pH 7.4): 6698.22
    Polar Surface Area: 62 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 308.5±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-009  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  0.4896
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8052 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 :   4.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.909E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -7.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3547
   Biowin2 (Non-Linear Model)     :   0.1866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2283  (months      )
   Biowin4 (Primary Survey Model) :   3.4398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4013
   Biowin6 (MITI Non-Linear Model):   0.0762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7976
 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):  3.24E-005 Pa (2.43E-007 mm Hg)
  Log Koa (Koawin est  ): 12.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0926 
       Octanol/air (Koa) model:  0.596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.77 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.2759 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.635000 E-17 cm3/molecule-sec
      Half-Life =     0.078 Days (at 7E11 mol/cm3)
      Half-Life =      1.879 Hrs
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  496.6
      Log Koc:  2.696 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.579E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.898  years  
  Kb Half-Life at pH 7:      28.980  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.909 (BCF = 810.8)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.269E+006  hours   (9.453E+004 days)
    Half-Life from Model Lake : 2.475E+007  hours   (1.031E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.00703         0.709        1000       
   Water     8.7             1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  13.3            1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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