ChemSpider 2D Image | 2-Methyl-2-propanyl [(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate | C17H20O5

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

  • Molecular FormulaC17H20O5
  • Average mass304.338 Da
  • Monoisotopic mass304.131073 Da
  • ChemSpider ID771627

More details:

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

[(3,4-Diméthyl-2-oxo-2H-chromén-7-yl)oxy]acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[(3,4-dimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-, 1,1-dimethylethyl ester [ACD/Index Name]
(3,4-Dimethyl-2-oxo-2H-chromen-7-yloxy)-acetic acid tert-butyl ester
438033-59-1 [RN]
MFCD03029356
tert-butyl [(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yloxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00454648 [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: 432.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 190.0±28.8 °C
    Index of Refraction: 1.526
    Molar Refractivity: 80.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 553.67
    ACD/KOC (pH 5.5): 3200.55
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 553.67
    ACD/KOC (pH 7.4): 3200.55
    Polar Surface Area: 62 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 263.1±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-007  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  142.7
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.679E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -4.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4197
   Biowin2 (Non-Linear Model)     :   0.8447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6333
   Biowin6 (MITI Non-Linear Model):   0.3860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0041
 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):  0.000592 Pa (4.44E-006 mm Hg)
  Log Koa (Koawin est  ): 6.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00507 
       Octanol/air (Koa) model:  4.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.155 
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  3.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.2278 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   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): 0.222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.53
      Log Koc:  1.932 

 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 = 1.021 (BCF = 10.51)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        464  hours   (19.33 days)
    Half-Life from Model Lake :       5208  hours   (217 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.025           0.418        1000       
   Water     26.9            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  0.143           8.1e+003     0          
     Persistence Time: 852 hr

    Click to predict properties on the Chemicalize site


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