ChemSpider 2D Image | 3-(4-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl pivalate | C21H20O6

3-(4-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl pivalate

  • Molecular FormulaC21H20O6
  • Average mass368.380 Da
  • Monoisotopic mass368.125977 Da
  • ChemSpider ID1001158

More details:






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

2,2-Dimethyl-propionic acid 3-(4-methoxy-phenoxy)-4-oxo-4H-chromen-7-yl ester
3-(4-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl pivalate
propanoic acid, 2,2-dimethyl-, 3-(4-methoxyphenoxy)-4-oxo-4H-1-benzopyran-7-yl ester
3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 2,2-dimethylpropanoate
3-(4-methoxyphenoxy)-4-oxochromen-7-yl 2,2-dimethylpropanoate
302951-11-7 [RN]

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

BAS 01540385 [DBID]
ZINC00945047 [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: 489.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 213.7±28.8 °C
Index of Refraction: 1.576
Molar Refractivity: 97.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 644.29
ACD/KOC (pH 5.5): 3567.34
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 644.29
ACD/KOC (pH 7.4): 3567.34
Polar Surface Area: 71 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 295.8±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-009  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  1.308
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3226 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 :   1.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -7.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4857
   Biowin2 (Non-Linear Model)     :   0.6788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1658  (months      )
   Biowin4 (Primary Survey Model) :   3.5140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5965
   Biowin6 (MITI Non-Linear Model):   0.2279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6135
 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):  2.99E-005 Pa (2.24E-007 mm Hg)
  Log Koa (Koawin est  ): 11.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  0.0519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.784 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  0.806 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.4389 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 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): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.4
      Log Koc:  2.091 

 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 = 2.513 (BCF = 326.1)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.572E+005  hours   (2.738E+004 days)
    Half-Life from Model Lake : 7.169E+006  hours   (2.987E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.018           1.1          1000       
   Water     11.1            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  5.01            1.3e+004     0          
     Persistence Time: 2.06e+003 hr




                    

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