ChemSpider 2D Image | sec-Butyl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoate | C17H20O5

sec-Butyl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoate

  • Molecular FormulaC17H20O5
  • Average mass304.338 Da
  • Monoisotopic mass304.131073 Da
  • ChemSpider ID2071245

More details:

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

2-[(4-Méthyl-2-oxo-2H-chromén-7-yl)oxy]propanoate de sec-butyle [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-, 1-methylpropyl ester [ACD/Index Name]
sec-Butyl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoate [ACD/IUPAC Name]
sec-Butyl-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoat [German] [ACD/IUPAC Name]
449737-80-8 [RN]
AC1MDM9J
AGN-PC-0KL60I
AKOS002257784
AKOS016313081
AP-906/41078746
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 435.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 191.7±28.8 °C
    Index of Refraction: 1.527
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 209.81
    ACD/KOC (pH 5.5): 1598.00
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 209.81
    ACD/KOC (pH 7.4): 1598.00
    Polar Surface Area: 62 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 262.4±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-007  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  171.1
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230.52 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 :   1.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.326E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -4.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6037
   Biowin2 (Non-Linear Model)     :   0.9682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7984  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8568  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4701
   Biowin6 (MITI Non-Linear Model):   0.2585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0044
 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):  0.00064 Pa (4.8E-006 mm Hg)
  Log Koa (Koawin est  ): 6.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00469 
       Octanol/air (Koa) model:  4.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.273 
       Octanol/air (Koa) model:  3.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.9896 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.4
      Log Koc:  2.055 

 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 = 0.950 (BCF = 8.923)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        548  hours   (22.83 days)
    Half-Life from Model Lake :       6124  hours   (255.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0888          0.764        1000       
   Water     30.4            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 422 hr

    Click to predict properties on the Chemicalize site


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