ChemSpider 2D Image | Methyl {7-[2-(benzyloxy)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate | C22H20O7

Methyl {7-[2-(benzyloxy)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate

  • Molecular FormulaC22H20O7
  • Average mass396.390 Da
  • Monoisotopic mass396.120911 Da
  • ChemSpider ID1384471

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

{7-[2-(Benzyloxy)-2-oxoéthoxy]-4-méthyl-2-oxo-2H-chromén-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 4-methyl-2-oxo-7-[2-oxo-2-(phenylmethoxy)ethoxy]-, methyl ester [ACD/Index Name]
Methyl {7-[2-(benzyloxy)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate [ACD/IUPAC Name]
Methyl-{7-[2-(benzyloxy)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetat [German] [ACD/IUPAC Name]
(7-Benzyloxycarbonylmethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetic acid methyl ester
708228-96-0 [RN]
AC1LWHHQ
AGN-PC-0K8UOM
AKOS016357199
benzyl 2-((3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02093997 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 560.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 244.3±30.2 °C
    Index of Refraction: 1.571
    Molar Refractivity: 102.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 444.94
    ACD/KOC (pH 5.5): 2736.89
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 444.94
    ACD/KOC (pH 7.4): 2736.89
    Polar Surface Area: 88 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 311.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-010  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  3.457
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87708 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.621E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -9.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3414
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7077  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0447  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8690
   Biowin6 (MITI Non-Linear Model):   0.8142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8699
 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):  2.15E-006 Pa (1.61E-008 mm Hg)
  Log Koa (Koawin est  ): 13.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4 
       Octanol/air (Koa) model:  5.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.0995 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.885 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): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.201E+004
      Log Koc:  4.792 

 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 = 1.978 (BCF = 94.96)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.565E+008  hours   (1.485E+007 days)
    Half-Life from Model Lake : 3.889E+009  hours   (1.62E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00156         0.287        1000       
   Water     12.4            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.859           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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