ChemSpider 2D Image | 2-ethoxyethyl 2-{[3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate | C26H30O7

2-ethoxyethyl 2-{[3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate

  • Molecular FormulaC26H30O7
  • Average mass454.512 Da
  • Monoisotopic mass454.199158 Da
  • ChemSpider ID2068397

More details:

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

2-({3-[4-(2-Méthyl-2-propanyl)phénoxy]-4-oxo-4H-chromén-7-yl}oxy)propanoate de 2-éthoxyéthyle [French] [ACD/IUPAC Name]
2-Ethoxyethyl 2-({3-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-chromen-7-yl}oxy)propanoate [ACD/IUPAC Name]
2-ethoxyethyl 2-{[3-(4-tert-butylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate
2-Ethoxyethyl-2-({3-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-chromen-7-yl}oxy)propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[[3-[4-(1,1-dimethylethyl)phenoxy]-4-oxo-4H-1-benzopyran-7-yl]oxy]-, 2-ethoxyethyl ester [ACD/Index Name]
2-ethoxyethyl 2-((3-(4-(tert-butyl)phenoxy)-4-oxo-4H-chromen-7-yl)oxy)propanoate
2-ethoxyethyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxypropanoate
2-ethoxyethyl 2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}propanoate
329225-66-3 [RN]

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

ChemDiv1_007382 [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: 563.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 240.3±30.2 °C
    Index of Refraction: 1.549
    Molar Refractivity: 122.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3274.86
    ACD/KOC (pH 5.5): 11422.73
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3274.86
    ACD/KOC (pH 7.4): 11422.73
    Polar Surface Area: 80 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 384.5±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-011  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  0.04987
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022085 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 :   1.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.574E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -9.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5766
   Biowin2 (Non-Linear Model)     :   0.8549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9173  (months      )
   Biowin4 (Primary Survey Model) :   3.4669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6395
   Biowin6 (MITI Non-Linear Model):   0.2888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6687
 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):  5.88E-007 Pa (4.41E-009 mm Hg)
  Log Koa (Koawin est  ): 14.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1 
       Octanol/air (Koa) model:  70.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.7720 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7181
      Log Koc:  3.856 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.606E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.788  days   
  Kb Half-Life at pH 7:     307.880  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.469 (BCF = 294.7)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.045E+007  hours   (3.769E+006 days)
    Half-Life from Model Lake : 9.867E+008  hours   (4.111E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       0.00782         0.883        1000       
   Water     6.28            1.44e+003    1000       
   Soil      63.7            2.88e+003    1000       
   Sediment  30.1            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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