ChemSpider 2D Image | Ethyl 2-[(3-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]butanoate | C18H22O5

Ethyl 2-[(3-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]butanoate

  • Molecular FormulaC18H22O5
  • Average mass318.364 Da
  • Monoisotopic mass318.146729 Da
  • ChemSpider ID2159811

More details:

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

2-[(3-Éthyl-4-méthyl-2-oxo-2H-chromén-7-yl)oxy]butanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-[(3-ethyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl 2-[(3-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]butanoate [ACD/IUPAC Name]
Ethyl-2-[(3-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]butanoat [German] [ACD/IUPAC Name]
2-(3-Ethyl-4-methyl-2-oxo-2H-chromen-7-yloxy)-butyric acid ethyl ester
296265-93-5 [RN]
ethyl 2-(3-ethyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
ETHYL 2-[(3-ETHYL-4-METHYL-2-OXOCHROMEN-7-YL)OXY]BUTANOATE

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

BIM-0045171.P001 [DBID]
CBMicro_045299 [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: 449.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 197.2±28.8 °C
    Index of Refraction: 1.519
    Molar Refractivity: 85.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 884.44
    ACD/KOC (pH 5.5): 4475.34
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 884.44
    ACD/KOC (pH 7.4): 4475.34
    Polar Surface Area: 62 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 281.0±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  41.73
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.67 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 :   2.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.987E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -3.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5970
   Biowin2 (Non-Linear Model)     :   0.9615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7674  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8366  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5717
   Biowin6 (MITI Non-Linear Model):   0.3709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2958
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000237 Pa (1.78E-006 mm Hg)
  Log Koa (Koawin est  ): 6.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  1.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.313 
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  9.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.4152 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.347 Min
   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): 0.408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.3
      Log Koc:  2.379 

 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 = 1.429 (BCF = 26.82)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      358.4  hours   (14.93 days)
    Half-Life from Model Lake :       4059  hours   (169.1 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.98  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0447          0.414        1000       
   Water     26.1            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.283           3.24e+003    0          
     Persistence Time: 450 hr

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