ChemSpider 2D Image | Isopropyl {[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate | C21H20O6

Isopropyl {[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate

  • Molecular FormulaC21H20O6
  • Average mass368.380 Da
  • Monoisotopic mass368.125977 Da
  • ChemSpider ID999813

More details:






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

{[3-(2-Méthoxyphényl)-4-oxo-4H-chromén-7-yl]oxy}acétate d'isopropyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3-(2-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl]oxy]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl {[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate [ACD/IUPAC Name]
Isopropyl-{[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetat [German] [ACD/IUPAC Name]
[3-(2-Methoxy-phenyl)-4-oxo-4H-chromen-7-yloxy]-acetic acid isopropyl ester
370586-17-7 [RN]
isopropyl 2-((3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)acetate
methylethyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yloxy]acetate
MFCD02356269
propan-2-yl {[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00942669 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 526.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 230.7±30.2 °C
    Index of Refraction: 1.572
    Molar Refractivity: 97.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 238.69
    ACD/KOC (pH 5.5): 1752.51
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 238.69
    ACD/KOC (pH 7.4): 1752.51
    Polar Surface Area: 71 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 297.2±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) =  4.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  472.75  (Adapted Stein & Brown method)
        Melting Pt (deg C):  198.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.98E-009  (Modified Grain method)
        Subcooled liquid VP: 1.33E-007 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):  1.454
           log Kow used: 4.12 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.18715 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 :   3.75E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.601E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.12  (KowWin est)
      Log Kaw used:  -9.814  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.934
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1489
       Biowin2 (Non-Linear Model)     :   0.9997
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3284  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7543  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7270
       Biowin6 (MITI Non-Linear Model):   0.5977
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0300
     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):  1.77E-005 Pa (1.33E-007 mm Hg)
      Log Koa (Koawin est  ): 13.934
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.169 
           Octanol/air (Koa) model:  21.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.859 
           Mackay model           :  0.931 
           Octanol/air (Koa) model:  0.999 
    
     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 =    10.500000 E-17 cm3/molecule-sec
          Half-Life =     0.109 Days (at 7E11 mol/cm3)
          Half-Life =      2.619 Hrs
       Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4873
          Log Koc:  3.688 
    
     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 = 1.632 (BCF = 42.83)
           log Kow used: 4.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.997E+008  hours   (1.249E+007 days)
        Half-Life from Model Lake : 3.269E+009  hours   (1.362E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              35.83  percent
        Total biodegradation:        0.37  percent
        Total sludge adsorption:    35.46  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       0.00026         0.768        1000       
       Water     10.8            900          1000       
       Soil      85.8            1.8e+003     1000       
       Sediment  3.38            8.1e+003     0          
         Persistence Time: 1.89e+003 hr
    
    
    
    
                        

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