ChemSpider 2D Image | Isobutyl {[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate | C22H22O7

Isobutyl {[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

  • Molecular FormulaC22H22O7
  • Average mass398.406 Da
  • Monoisotopic mass398.136566 Da
  • ChemSpider ID999758

More details:






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

{[3-(4-Méthoxyphénoxy)-4-oxo-4H-chromén-7-yl]oxy}acétate d'isobutyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3-(4-methoxyphenoxy)-4-oxo-4H-1-benzopyran-7-yl]oxy]-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl {[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate [ACD/IUPAC Name]
Isobutyl-{[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetat [German] [ACD/IUPAC Name]
2-methylpropyl {[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
2-methylpropyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yloxy]acetate
347366-26-1 [RN]
isobutyl 2-((3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl)oxy)acetate

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

ZINC00942569 [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: 521.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 226.6±30.2 °C
    Index of Refraction: 1.568
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 195.44
    ACD/KOC (pH 5.5): 1518.84
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 195.44
    ACD/KOC (pH 7.4): 1518.84
    Polar Surface Area: 80 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 319.0±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) =  3.45
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  492.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  208.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.9E-010  (Modified Grain method)
        Subcooled liquid VP: 4.37E-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):  3.578
           log Kow used: 3.45 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  37.517 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 :   1.42E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.179E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.45  (KowWin est)
      Log Kaw used:  -8.236  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.686
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3080
       Biowin2 (Non-Linear Model)     :   0.2003
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3029  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6144  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4887
       Biowin6 (MITI Non-Linear Model):   0.1355
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5708
     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):  5.83E-006 Pa (4.37E-008 mm Hg)
      Log Koa (Koawin est  ): 11.686
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.515 
           Octanol/air (Koa) model:  0.119 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.949 
           Mackay model           :  0.976 
           Octanol/air (Koa) model:  0.905 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 262.4446 E-12 cm3/molecule-sec
          Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.344 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): 0.963 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  28.57
          Log Koc:  1.456 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.174E+000  L/mol-sec
      Kb Half-Life at pH 8:       6.836  days   
      Kb Half-Life at pH 7:      68.357  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.953 (BCF = 89.72)
           log Kow used: 3.45 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  8.23E+006  hours   (3.429E+005 days)
        Half-Life from Model Lake : 8.978E+007  hours   (3.741E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              11.94  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    11.77  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       0.0164          0.828        1000       
       Water     14.6            900          1000       
       Soil      84.5            1.8e+003     1000       
       Sediment  0.938           8.1e+003     0          
         Persistence Time: 1.38e+003 hr
    
    
    
    
                        

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