ChemSpider 2D Image | Ethyl 3-{4,8-dimethyl-7-[(3-methyl-2-buten-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoate | C21H26O5

Ethyl 3-{4,8-dimethyl-7-[(3-methyl-2-buten-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoate

  • Molecular FormulaC21H26O5
  • Average mass358.428 Da
  • Monoisotopic mass358.178009 Da
  • ChemSpider ID1088621

More details:






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

2H-1-Benzopyran-3-propanoic acid, 4,8-dimethyl-7-[(3-methyl-2-buten-1-yl)oxy]-2-oxo-, ethyl ester [ACD/Index Name]
3-{4,8-Diméthyl-7-[(3-méthyl-2-butén-1-yl)oxy]-2-oxo-2H-chromén-3-yl}propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-{4,8-dimethyl-7-[(3-methyl-2-buten-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoate [ACD/IUPAC Name]
Ethyl-3-{4,8-dimethyl-7-[(3-methyl-2-buten-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoat [German] [ACD/IUPAC Name]
3-[4,8-Dimethyl-7-(3-methyl-but-2-enyloxy)-2-oxo-2H-chromen-3-yl]-propionic acid ethyl ester
708221-47-0 [RN]
AC1LQ4LO
AGN-PC-0K39QU
AKOS016375645
ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
More...

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

ZINC01121524 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 499.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 217.3±28.8 °C
    Index of Refraction: 1.527
    Molar Refractivity: 99.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 4148.44
    ACD/KOC (pH 5.5): 13529.31
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4148.44
    ACD/KOC (pH 7.4): 13529.31
    Polar Surface Area: 62 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 323.4±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) =  5.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  474.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  181.81  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.88E-009  (Modified Grain method)
        Subcooled liquid VP: 1.24E-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):  0.09757
           log Kow used: 5.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.12845 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Esters
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.51E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.392E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.56  (KowWin est)
      Log Kaw used:  -6.209  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.769
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1118
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5545  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7971  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7919
       Biowin6 (MITI Non-Linear Model):   0.6824
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5073
     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):  1.65E-005 Pa (1.24E-007 mm Hg)
      Log Koa (Koawin est  ): 11.769
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.181 
           Octanol/air (Koa) model:  0.144 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.868 
           Mackay model           :  0.936 
           Octanol/air (Koa) model:  0.92 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 160.3680 E-12 cm3/molecule-sec
          Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.800 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =   131.725006 E-17 cm3/molecule-sec
          Half-Life =     0.009 Days (at 7E11 mol/cm3)
          Half-Life =     12.528 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8448
          Log Koc:  3.927 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.584 (BCF = 3840)
           log Kow used: 5.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.341E+004  hours   (3059 days)
        Half-Life from Model Lake :  8.01E+005  hours   (3.337E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              88.99  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    88.24  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       0.00449         0.185        1000       
       Water     6.77            900          1000       
       Soil      44.8            1.8e+003     1000       
       Sediment  48.4            8.1e+003     0          
         Persistence Time: 1.95e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement