ChemSpider 2D Image | 3-(3,5-Dimethylphenoxy)-4-oxo-4H-chromen-7-yl 2-ethylbutanoate | C23H24O5

3-(3,5-Dimethylphenoxy)-4-oxo-4H-chromen-7-yl 2-ethylbutanoate

  • Molecular FormulaC23H24O5
  • Average mass380.434 Da
  • Monoisotopic mass380.162384 Da
  • ChemSpider ID998174

More details:

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

2-Éthylbutanoate de 3-(3,5-diméthylphénoxy)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
3-(3,5-Dimethylphenoxy)-4-oxo-4H-chromen-7-yl 2-ethylbutanoate [ACD/IUPAC Name]
3-(3,5-Dimethylphenoxy)-4-oxo-4H-chromen-7-yl-2-ethylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 2-ethyl-, 3-(3,5-dimethylphenoxy)-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-ethylbutanoate
3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl 2-ethylbutanoate
370841-62-6 [RN]

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

ZINC00939432 [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: 503.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 255.9±18.1 °C
    Index of Refraction: 1.571
    Molar Refractivity: 105.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.10
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3415.87
    ACD/KOC (pH 5.5): 11772.66
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3415.87
    ACD/KOC (pH 7.4): 11772.66
    Polar Surface Area: 62 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 321.2±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) =  5.72
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  479.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  203.02  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
        Subcooled liquid VP: 9.02E-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):  0.05315
           log Kow used: 5.72 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.35996 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.68E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.121E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.72  (KowWin est)
      Log Kaw used:  -5.718  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.438
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6413
       Biowin2 (Non-Linear Model)     :   0.7696
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2597  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4359  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4198
       Biowin6 (MITI Non-Linear Model):   0.1115
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0601
     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):  1.2E-005 Pa (9.02E-008 mm Hg)
      Log Koa (Koawin est  ): 11.438
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.249 
           Octanol/air (Koa) model:  0.0673 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.9 
           Mackay model           :  0.952 
           Octanol/air (Koa) model:  0.843 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 345.8751 E-12 cm3/molecule-sec
          Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    22.266 Min
       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): 0.926 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1175
          Log Koc:  3.070 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.266E-003  L/mol-sec
      Kb Half-Life at pH 8:       9.694  years  
      Kb Half-Life at pH 7:      96.938  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.701 (BCF = 5024)
           log Kow used: 5.72 (estimated)
     Volatilization from Water:
        Henry LC:  4.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.44E+004  hours   (1017 days)
        Half-Life from Model Lake : 2.664E+005  hours   (1.11E+004 days)
     Removal In Wastewater Treatment:
        Total removal:              90.50  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    89.74  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       0.0151          0.707        1000       
       Water     5.59            900          1000       
       Soil      41.2            1.8e+003     1000       
       Sediment  53.2            8.1e+003     0          
         Persistence Time: 2.16e+003 hr

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