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ChemSpider 2D Image | Isopropyl {[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate | C21H20O7

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

  • Molecular FormulaC21H20O7
  • Average mass384.379 Da
  • Monoisotopic mass384.120911 Da
  • ChemSpider ID999762

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'isopropyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3-(4-methoxyphenoxy)-4-oxo-4H-1-benzopyran-7-yl]oxy]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl {[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate [ACD/IUPAC Name]
Isopropyl-{[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetat [German] [ACD/IUPAC Name]
329225-50-5 [RN]
AKOS001646023
CCG-19792
isopropyl 2-((3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl)oxy)acetate
ISOPROPYL 2-{[3-(4-METHOXYPHENOXY)-4-OXOCHROMEN-7-YL]OXY}ACETATE
MCULE-3583201114
More...

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

AF-399/15287009 [DBID]
EU-0010540 [DBID]
ZINC00942573 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 511.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 223.2±30.2 °C
    Index of Refraction: 1.573
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 117.72
    ACD/KOC (pH 5.5): 1056.64
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 117.72
    ACD/KOC (pH 7.4): 1056.64
    Polar Surface Area: 80 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 302.5±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) =  3.65
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  484.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  205.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.14E-010  (Modified Grain method)
        Subcooled liquid VP: 6.63E-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):  2.904
           log Kow used: 3.65 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.30804 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 :   2.04E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.418E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.65  (KowWin est)
      Log Kaw used:  -9.079  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.729
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2732
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2350  (months      )
       Biowin4 (Primary Survey Model) :   3.8084  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8747
       Biowin6 (MITI Non-Linear Model):   0.7785
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2080
     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):  8.84E-006 Pa (6.63E-008 mm Hg)
      Log Koa (Koawin est  ): 12.729
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.339 
           Octanol/air (Koa) model:  1.32 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.925 
           Mackay model           :  0.964 
           Octanol/air (Koa) model:  0.991 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 236.4494 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.543 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): 0.945 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8625
          Log Koc:  3.936 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.161E+000  L/mol-sec
      Kb Half-Life at pH 8:       2.538  days   
      Kb Half-Life at pH 7:      25.379  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.273 (BCF = 18.74)
           log Kow used: 3.65 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.627E+007  hours   (2.345E+006 days)
        Half-Life from Model Lake : 6.138E+008  hours   (2.558E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              16.92  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    16.70  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       0.00174         0.926        1000       
       Water     9.29            1.44e+003    1000       
       Soil      89.5            2.88e+003    1000       
       Sediment  1.17            1.3e+004     0          
         Persistence Time: 2.72e+003 hr
    
    
    
    
                        

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