ChemSpider 2D Image | Ethyl 3-{4,8-dimethyl-2-oxo-7-[(3-oxo-2-butanyl)oxy]-2H-chromen-3-yl}propanoate | C20H24O6

Ethyl 3-{4,8-dimethyl-2-oxo-7-[(3-oxo-2-butanyl)oxy]-2H-chromen-3-yl}propanoate

  • Molecular FormulaC20H24O6
  • Average mass360.401 Da
  • Monoisotopic mass360.157288 Da
  • ChemSpider ID2210687

More details:

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

2H-1-Benzopyran-3-propanoic acid, 4,8-dimethyl-7-(1-methyl-2-oxopropoxy)-2-oxo-, ethyl ester [ACD/Index Name]
3-{4,8-Diméthyl-2-oxo-7-[(3-oxo-2-butanyl)oxy]-2H-chromén-3-yl}propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-{4,8-dimethyl-2-oxo-7-[(3-oxo-2-butanyl)oxy]-2H-chromen-3-yl}propanoate [ACD/IUPAC Name]
Ethyl-3-{4,8-dimethyl-2-oxo-7-[(3-oxo-2-butanyl)oxy]-2H-chromen-3-yl}propanoat [German] [ACD/IUPAC Name]
3-[4,8-Dimethyl-7-(1-methyl-2-oxo-propoxy)-2-oxo-2H-chromen-3-yl]-propionic acid ethyl ester
670242-09-8 [RN]
AC1MGKNU
AGN-PC-0K3BL5
AKOS016380113
ethyl 3-[4,8-dimethyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]propanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 510.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 223.0±30.2 °C
    Index of Refraction: 1.522
    Molar Refractivity: 94.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 302.57
    ACD/KOC (pH 5.5): 2076.73
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 302.57
    ACD/KOC (pH 7.4): 2076.73
    Polar Surface Area: 79 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 310.9±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  4.44
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.890E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -8.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1177
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7720  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7975
   Biowin6 (MITI Non-Linear Model):   0.7278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0029
 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):  1.33E-005 Pa (1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  0.826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.89 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0065 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.667 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  428.1
      Log Koc:  2.632 

 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 = 2.079 (BCF = 119.8)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.755E+007  hours   (1.565E+006 days)
    Half-Life from Model Lake : 4.096E+008  hours   (1.707E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.00222         0.284        1000       
   Water     12.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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