ChemSpider 2D Image | Methyl [7-(3,3-dimethyl-2-oxobutoxy)-4-methyl-2-oxo-2H-chromen-3-yl]acetate | C19H22O6

Methyl [7-(3,3-dimethyl-2-oxobutoxy)-4-methyl-2-oxo-2H-chromen-3-yl]acetate

  • Molecular FormulaC19H22O6
  • Average mass346.374 Da
  • Monoisotopic mass346.141632 Da
  • ChemSpider ID792755

More details:

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

[7-(3,3-Diméthyl-2-oxobutoxy)-4-méthyl-2-oxo-2H-chromén-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 7-(3,3-dimethyl-2-oxobutoxy)-4-methyl-2-oxo-, methyl ester [ACD/Index Name]
Methyl [7-(3,3-dimethyl-2-oxobutoxy)-4-methyl-2-oxo-2H-chromen-3-yl]acetate [ACD/IUPAC Name]
Methyl-[7-(3,3-dimethyl-2-oxobutoxy)-4-methyl-2-oxo-2H-chromen-3-yl]acetat [German] [ACD/IUPAC Name]
[7-(3,3-Dimethyl-2-oxo-butoxy)-4-methyl-2-oxo-2H-chromen-3-yl]-acetic acid methyl ester
664365-85-9 [RN]
methyl 2-[7-(3,3-dimethyl-2-oxobutoxy)-4-methyl-2-oxochromen-3-yl]acetate

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

ZINC00488447 [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: 492.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 215.8±28.8 °C
    Index of Refraction: 1.524
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 84.98
    ACD/KOC (pH 5.5): 836.82
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.98
    ACD/KOC (pH 7.4): 836.82
    Polar Surface Area: 79 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 294.3±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-009  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  245.1
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1250.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -7.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4065
   Biowin2 (Non-Linear Model)     :   0.6555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6754
   Biowin6 (MITI Non-Linear Model):   0.3978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3700
 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):  4.37E-005 Pa (3.28E-007 mm Hg)
  Log Koa (Koawin est  ): 8.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0686 
       Octanol/air (Koa) model:  0.000188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.712 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  0.0148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.1952 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.597 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    38.272499 E-17 cm3/molecule-sec
      Half-Life =     0.030 Days (at 7E11 mol/cm3)
      Half-Life =     43.118 Min
   Fraction sorbed to airborne particulates (phi): 0.779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.84
      Log Koc:  1.460 

 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 = 0.584 (BCF = 3.841)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.313E+005  hours   (3.047E+004 days)
    Half-Life from Model Lake : 7.978E+006  hours   (3.324E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0191          0.416        1000       
   Water     34.9            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.0984          8.1e+003     0          
     Persistence Time: 842 hr

    Click to predict properties on the Chemicalize site


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