ChemSpider 2D Image | tert-butyl {[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate | C24H26O7

tert-butyl {[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate

  • Molecular FormulaC24H26O7
  • Average mass426.459 Da
  • Monoisotopic mass426.167847 Da
  • ChemSpider ID12255202

More details:

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

{[3-(3,4-Diméthoxyphényl)-4-méthyl-2-oxo-2H-chromén-6-yl]oxy}acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-1-benzopyran-6-yl]oxy]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl {[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate
[3-(3,4-Dimethoxy-phenyl)-4-methyl-2-oxo-2H-chromen-6-yloxy]-acetic acid tert-butyl ester
tert-butyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yloxy]acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 247.3±30.2 °C
Index of Refraction: 1.554
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1343.43
ACD/KOC (pH 5.5): 6036.36
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1343.43
ACD/KOC (pH 7.4): 6036.36
Polar Surface Area: 80 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 355.3±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.44E-009 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):  0.33
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039665 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.741E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -9.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1047
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1507  (months      )
   Biowin4 (Primary Survey Model) :   3.7683  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8854
   Biowin6 (MITI Non-Linear Model):   0.6771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3556
 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):  4.59E-007 Pa (3.44E-009 mm Hg)
  Log Koa (Koawin est  ): 14.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54 
       Octanol/air (Koa) model:  42.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.9010 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.714 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.126E+004
      Log Koc:  4.495 

 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 = 2.729 (BCF = 535.4)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.038E+008  hours   (1.266E+007 days)
    Half-Life from Model Lake : 3.314E+009  hours   (1.381E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.00264         0.16         1000       
   Water     10.4            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  9.18            1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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