ChemSpider 2D Image | Methyl [(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]acetate | C14H16O6

Methyl [(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]acetate

  • Molecular FormulaC14H16O6
  • Average mass280.273 Da
  • Monoisotopic mass280.094696 Da
  • ChemSpider ID17460168

More details:

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

[(5-Hydroxy-2,2-diméthyl-4-oxo-3,4-dihydro-2H-chromén-7-yl)oxy]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(3,4-dihydro-5-hydroxy-2,2-dimethyl-4-oxo-2H-1-benzopyran-7-yl)oxy]-, methyl ester [ACD/Index Name]
Methyl [(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Methyl-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
(5-Hydroxy-2,2-dimethyl-4-oxo-chroman-7-yloxy)-acetic acid methyl ester
956950-84-8 [RN]
methyl 2-((5-hydroxy-2,2-dimethyl-4-oxochroman-7-yl)oxy)acetate
methyl 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2h-1-benzopyran-7-yl)oxy]acetate
methyl 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate
MFCD08741821 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 447.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 168.0±22.2 °C
    Index of Refraction: 1.537
    Molar Refractivity: 69.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.37
    ACD/KOC (pH 5.5): 563.95
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 19.07
    ACD/KOC (pH 7.4): 217.90
    Polar Surface Area: 82 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 221.1±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-008  (Modified Grain method)
    Subcooled liquid VP: 2.13E-006 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):  508.9
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-011  atm-m3/mole
   Group Method:   1.44E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.145E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -8.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9908
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9489
   Biowin6 (MITI Non-Linear Model):   0.9013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1950
 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):  0.000284 Pa (2.13E-006 mm Hg)
  Log Koa (Koawin est  ): 11.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.0274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.276 
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  0.687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.5275 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.51
      Log Koc:  1.737 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.452E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.802  days   
  Kb Half-Life at pH 7:      18.017  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.332 (BCF = 2.149)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.664E+007  hours   (6.934E+005 days)
    Half-Life from Model Lake : 1.815E+008  hours   (7.564E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.000722        1.25         1000       
   Water     16.8            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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