ChemSpider 2D Image | Ethyl 2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoate | C17H20O5

Ethyl 2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoate

  • Molecular FormulaC17H20O5
  • Average mass304.338 Da
  • Monoisotopic mass304.131073 Da
  • ChemSpider ID2127226

More details:

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

2-(3,4,8-Trimethyl-2-oxo-2H-chromen-7-yloxy)-propionic acid ethyl ester
2-[(3,4,8-Triméthyl-2-oxo-2H-chromén-7-yl)oxy]propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoate [ACD/IUPAC Name]
Ethyl-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[(3,4,8-trimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-, ethyl ester [ACD/Index Name]
370586-21-3 [RN]
AC1ME9B2
AGN-PC-0JV7WU
AKOS001736393
AKOS016380130
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2829/0119505 [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: 432.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 190.3±28.8 °C
Index of Refraction: 1.527
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 396.39
ACD/KOC (pH 5.5): 2519.66
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 396.39
ACD/KOC (pH 7.4): 2519.66
Polar Surface Area: 62 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 263.2±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  8.257
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.450E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -5.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1376
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8752  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7477
   Biowin6 (MITI Non-Linear Model):   0.7129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3370
 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):  0.000356 Pa (2.67E-006 mm Hg)
  Log Koa (Koawin est  ): 9.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00843 
       Octanol/air (Koa) model:  0.000869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  0.065 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9655 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.835 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): 0.318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  745.3
      Log Koc:  2.872 

 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 = 2.137 (BCF = 137.2)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.086E+004  hours   (1286 days)
    Half-Life from Model Lake : 3.368E+005  hours   (1.403E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.0123          0.286        1000       
   Water     17.5            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.95            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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