ChemSpider 2D Image | Methyl {7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate | C23H22O7

Methyl {7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID1089928

More details:






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

{7-[2-(3-Méthoxyphényl)-2-oxoéthoxy]-4,8-diméthyl-2-oxo-2H-chromén-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-, methyl ester [ACD/Index Name]
Methyl {7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate [ACD/IUPAC Name]
Methyl-{7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetat [German] [ACD/IUPAC Name]
500204-29-5 [RN]
AC1LQ81S
AGN-PC-0K3AN7
AKOS016390257
MCULE-1415765264
methyl 2-(7-(2-(3-methoxyphenyl)-2-oxoethoxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate
More...

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

ZINC01123402 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 596.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 258.8±30.2 °C
    Index of Refraction: 1.566
    Molar Refractivity: 108.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 807.09
    ACD/KOC (pH 5.5): 4191.55
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 807.09
    ACD/KOC (pH 7.4): 4191.55
    Polar Surface Area: 88 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 330.8±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) =  3.70
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  546.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  234.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.03E-011  (Modified Grain method)
        Subcooled liquid VP: 1.84E-009 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):  1.833
           log Kow used: 3.70 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.1669 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.48E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.035E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.70  (KowWin est)
      Log Kaw used:  -11.218  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.918
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2258
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3590  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7770  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8776
       Biowin6 (MITI Non-Linear Model):   0.7298
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0128
     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):  2.45E-007 Pa (1.84E-009 mm Hg)
      Log Koa (Koawin est  ): 14.918
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  12.2 
           Octanol/air (Koa) model:  203 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  79.0057 E-12 cm3/molecule-sec
          Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.625 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
          Half-Life =     0.013 Days (at 7E11 mol/cm3)
          Half-Life =     18.599 Min
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1264
          Log Koc:  3.102 
    
     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 = 1.308 (BCF = 20.31)
           log Kow used: 3.70 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.014E+009  hours   (3.339E+008 days)
        Half-Life from Model Lake : 8.743E+010  hours   (3.643E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              18.44  percent
        Total biodegradation:        0.23  percent
        Total sludge adsorption:    18.21  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       0.000763        0.283        1000       
       Water     11.7            900          1000       
       Soil      86.9            1.8e+003     1000       
       Sediment  1.36            8.1e+003     0          
         Persistence Time: 1.78e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement