ChemSpider 2D Image | Ethyl 2-[(3,6-diethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoate | C19H24O5

Ethyl 2-[(3,6-diethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoate

  • Molecular FormulaC19H24O5
  • Average mass332.391 Da
  • Monoisotopic mass332.162384 Da
  • ChemSpider ID3559390

More details:

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

2-[(3,6-Diéthyl-4-méthyl-2-oxo-2H-chromén-7-yl)oxy]propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-[(3,6-diethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoate [ACD/IUPAC Name]
Ethyl-2-[(3,6-diethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[(3,6-diethyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-, ethyl ester [ACD/Index Name]
2-(3,6-Diethyl-4-methyl-2-oxo-2H-chromen-7-yloxy)-propionic acid ethyl ester

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

BIM-0044739.P001 [DBID]
CBMicro_044704 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 459.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 200.8±28.8 °C
Index of Refraction: 1.519
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1631.87
ACD/KOC (pH 5.5): 6938.07
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1631.87
ACD/KOC (pH 7.4): 6938.07
Polar Surface Area: 62 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 297.4±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-008  (Modified Grain method)
    Subcooled liquid VP: 7.16E-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):  0.8167
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -5.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1242
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8347  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6169
   Biowin6 (MITI Non-Linear Model):   0.5292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5334
 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):  9.55E-005 Pa (7.16E-007 mm Hg)
  Log Koa (Koawin est  ): 10.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0314 
       Octanol/air (Koa) model:  0.00482 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.532 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.278 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.7388 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.789 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): 0.624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2726
      Log Koc:  3.435 

 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 = 2.894 (BCF = 782.8)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.831E+004  hours   (763 days)
    Half-Life from Model Lake : 1.999E+005  hours   (8330 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.0108          0.285        1000       
   Water     14.2            900          1000       
   Soil      70.1            1.8e+003     1000       
   Sediment  15.7            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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