ChemSpider 2D Image | Methyl (7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetate | C14H14O5

Methyl (7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetate

  • Molecular FormulaC14H14O5
  • Average mass262.258 Da
  • Monoisotopic mass262.084137 Da
  • ChemSpider ID1156751

More details:

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

(7-Méthoxy-8-méthyl-2-oxo-2H-chromén-4-yl)acétate de méthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-4-acetic acid, 7-methoxy-8-methyl-2-oxo-, methyl ester [ACD/Index Name]
853749-48-1 [RN]
Methyl (7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetate [ACD/IUPAC Name]
Methyl 2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetate
Methyl-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetat [German] [ACD/IUPAC Name]
Methyl (7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)-acetate
methyl 2-(7-methoxy-8-methyl-2-oxochromen-4-yl)acetate
MFCD06763091 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 412.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 184.5±28.8 °C
    Index of Refraction: 1.542
    Molar Refractivity: 67.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 39.72
    ACD/KOC (pH 5.5): 485.46
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.72
    ACD/KOC (pH 7.4): 485.46
    Polar Surface Area: 62 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 212.9±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-007  (Modified Grain method)
    Subcooled liquid VP: 1.2E-005 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):  252.3
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -7.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1576
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7671  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9359  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9289
   Biowin6 (MITI Non-Linear Model):   0.9015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5885
 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):  0.0016 Pa (1.2E-005 mm Hg)
  Log Koa (Koawin est  ): 9.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00187 
       Octanol/air (Koa) model:  0.000604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0634 
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  0.0461 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4477 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.234 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.7
      Log Koc:  2.181 

 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 = 1.016 (BCF = 10.38)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.61E+005  hours   (2.338E+004 days)
    Half-Life from Model Lake : 6.121E+006  hours   (2.55E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.0276          1.39         1000       
   Water     22.2            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 651 hr

    Click to predict properties on the Chemicalize site


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