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

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

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID1075356

More details:

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

{7-[2-(Benzyloxy)-2-oxoéthoxy]-4,8-diméthyl-2-oxo-2H-chromén-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 4,8-dimethyl-2-oxo-7-[2-oxo-2-(phenylmethoxy)ethoxy]-, methyl ester [ACD/Index Name]
Methyl {7-[2-(benzyloxy)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate [ACD/IUPAC Name]
Methyl-{7-[2-(benzyloxy)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetat [German] [ACD/IUPAC Name]
(7-Benzyloxycarbonylmethoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-acetic acid methyl ester
701923-56-0 [RN]
benzyl 2-((3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy)acetate
methyl 2-[4,8-dimethyl-2-oxo-7-(2-oxo-2-phenylmethoxyethoxy)chromen-3-yl]acetate
phenylmethyl 2-{3-[(methoxycarbonyl)methyl]-4,8-dimethyl-2-oxochromen-7-yloxy}acetate

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

ZINC01100666 [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: 564.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 244.9±30.2 °C
    Index of Refraction: 1.567
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 782.70
    ACD/KOC (pH 5.5): 4100.48
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 782.70
    ACD/KOC (pH 7.4): 4100.48
    Polar Surface Area: 88 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 328.1±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-011  (Modified Grain method)
    Subcooled liquid VP: 8.16E-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):  0.9645
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.549E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -9.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3894
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6019  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9560  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8605
   Biowin6 (MITI Non-Linear Model):   0.7790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5936
 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):  1.09E-006 Pa (8.16E-009 mm Hg)
  Log Koa (Koawin est  ): 13.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76 
       Octanol/air (Koa) model:  17.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.9448 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.760 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.047E+005
      Log Koc:  5.020 

 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 = 2.399 (BCF = 250.6)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.286E+008  hours   (1.369E+007 days)
    Half-Life from Model Lake : 3.584E+009  hours   (1.493E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.00294         0.285        1000       
   Water     12.4            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  3.06            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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