ChemSpider 2D Image | 2-Ethoxyethyl 2-{[3-(3,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate | C24H26O7

2-Ethoxyethyl 2-{[3-(3,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate

  • Molecular FormulaC24H26O7
  • Average mass426.459 Da
  • Monoisotopic mass426.167847 Da
  • ChemSpider ID2068409

More details:

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

2-{[3-(3,5-Diméthylphénoxy)-4-oxo-4H-chromén-7-yl]oxy}propanoate de 2-éthoxyéthyle [French] [ACD/IUPAC Name]
2-Ethoxyethyl 2-{[3-(3,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate [ACD/IUPAC Name]
2-Ethoxyethyl-2-{[3-(3,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[[3-(3,5-dimethylphenoxy)-4-oxo-4H-1-benzopyran-7-yl]oxy]-, 2-ethoxyethyl ester [ACD/Index Name]
2-ethoxyethyl 2-((3-(3,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl)oxy)propanoate
2-ethoxyethyl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yloxy]propanoate
420833-50-7 [RN]

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

ChemDiv1_007210 [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: 560.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 241.7±30.2 °C
Index of Refraction: 1.562
Molar Refractivity: 113.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 746.77
ACD/KOC (pH 5.5): 3964.87
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 746.77
ACD/KOC (pH 7.4): 3964.87
Polar Surface Area: 80 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 350.4±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-008 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):  1.469
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.498 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 :   3.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.595E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -8.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0753
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1406  (months      )
   Biowin4 (Primary Survey Model) :   3.3500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3352
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5486
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 12.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  0.859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 402.3707 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.139 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.100000 E-17 cm3/molecule-sec
      Half-Life =     0.225 Days (at 7E11 mol/cm3)
      Half-Life =      5.393 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.84
      Log Koc:  1.319 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.276E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.286  days   
  Kb Half-Life at pH 7:      62.861  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.144 (BCF = 139.3)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.535E+007  hours   (1.473E+006 days)
    Half-Life from Model Lake : 3.857E+008  hours   (1.607E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00865         0.57         1000       
   Water     11.6            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  1.61            1.3e+004     0          
     Persistence Time: 2.05e+003 hr

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