ChemSpider 2D Image | 4-Methyl-2-oxo-2H-chromen-7-yl decanoate | C20H26O4

4-Methyl-2-oxo-2H-chromen-7-yl decanoate

  • Molecular FormulaC20H26O4
  • Average mass330.418 Da
  • Monoisotopic mass330.183105 Da
  • ChemSpider ID3799196

More details:

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

4-Methyl-2-oxo-2H-chromen-7-yl decanoate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-decanoat [German] [ACD/IUPAC Name]
Décanoate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
Decanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
(4-methyl-2-oxochromen-7-yl) decanoate
4-Methyl-2-oxo-2H-1-benzopyran-7-yl decanoate
4-METHYL-2-OXOCHROMEN-7-YL DECANOATE
4-Methylumbelliferyl Decanoate
66185-70-4 [RN]
Decanoic acid 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 465.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 230.2±25.7 °C
    Index of Refraction: 1.521
    Molar Refractivity: 92.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5): 6.47
    ACD/BCF (pH 5.5): 48267.87
    ACD/KOC (pH 5.5): 78369.13
    ACD/LogD (pH 7.4): 6.47
    ACD/BCF (pH 7.4): 48267.87
    ACD/KOC (pH 7.4): 78369.13
    Polar Surface Area: 53 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 304.8±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-008  (Modified Grain method)
    Subcooled liquid VP: 5.99E-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):  0.4189
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.951E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -2.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0470
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0477  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0980  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8375
   Biowin6 (MITI Non-Linear Model):   0.8127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6167
 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):  7.99E-005 Pa (5.99E-007 mm Hg)
  Log Koa (Koawin est  ): 7.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0376 
       Octanol/air (Koa) model:  8.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.576 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  0.000717 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.8205 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9008
      Log Koc:  3.955 

 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 = 2.166 (BCF = 146.5)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.04  hours
    Half-Life from Model Lake :      338.3  hours   (14.1 days)

 Removal In Wastewater Treatment:
    Total removal:              78.57  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.28  percent
    Total to Air:                0.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0922          0.967        1000       
   Water     16.3            360          1000       
   Soil      64.3            720          1000       
   Sediment  19.4            3.24e+003    0          
     Persistence Time: 553 hr

    Click to predict properties on the Chemicalize site


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