ChemSpider 2D Image | Methyl [7-(2-isopropoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]acetate | C18H20O7

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

  • Molecular FormulaC18H20O7
  • Average mass348.347 Da
  • Monoisotopic mass348.120911 Da
  • ChemSpider ID793589

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

[7-(2-Isopropoxy-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-7-[2-(1-methylethoxy)-2-oxoethoxy]-2-oxo-, methyl ester [ACD/Index Name]
Methyl [7-(2-isopropoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]acetate [ACD/IUPAC Name]
Methyl-[7-(2-isopropoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]acetat [German] [ACD/IUPAC Name]
(7-Isopropoxycarbonylmethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetic acid methyl ester
694501-50-3 [RN]
ISOPROPYL 2-{[3-(2-METHOXY-2-OXOETHYL)-4-METHYL-2-OXOCHROMEN-7-YL]OXY}ACETATE
methyl 2-[4-methyl-2-oxo-7-(2-oxo-2-propan-2-yloxyethoxy)chromen-3-yl]acetate
methylethyl 2-{3-[(methoxycarbonyl)methyl]-4-methyl-2-oxochromen-7-yloxy}acetate
propan-2-yl {[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

ZINC00489617 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 485.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 213.4±28.8 °C
    Index of Refraction: 1.525
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 91.64
    ACD/KOC (pH 5.5): 883.23
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.64
    ACD/KOC (pH 7.4): 883.23
    Polar Surface Area: 88 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 284.5±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-008  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  32.72
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.854E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -8.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2362
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7919  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9767
   Biowin6 (MITI Non-Linear Model):   0.9111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8112
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000108 Pa (8.12E-007 mm Hg)
  Log Koa (Koawin est  ): 11.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  0.0403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.5 
       Mackay model           :  0.689 
       Octanol/air (Koa) model:  0.763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1986 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.969 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): 0.595 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4396
      Log Koc:  3.643 

 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 = 1.362 (BCF = 23.03)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+007  hours   (6.377E+005 days)
    Half-Life from Model Lake :  1.67E+008  hours   (6.957E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.00252         0.287        1000       
   Water     18.5            360          1000       
   Soil      81.3            720          1000       
   Sediment  0.174           3.24e+003    0          
     Persistence Time: 721 hr

    Click to predict properties on the Chemicalize site


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