ChemSpider 2D Image | ETHYL 2-[(3-BUTYL-4-METHYL-2-OXOCHROMEN-7-YL)OXY]BUTANOATE | C20H26O5

ETHYL 2-[(3-BUTYL-4-METHYL-2-OXOCHROMEN-7-YL)OXY]BUTANOATE

  • Molecular FormulaC20H26O5
  • Average mass346.417 Da
  • Monoisotopic mass346.178009 Da
  • ChemSpider ID3793225

More details:

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

2-[(3-Butyl-4-méthyl-2-oxo-2H-chromén-7-yl)oxy]butanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-[(3-butyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl 2-[(3-butyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]butanoate [ACD/IUPAC Name]
ETHYL 2-[(3-BUTYL-4-METHYL-2-OXOCHROMEN-7-YL)OXY]BUTANOATE
Ethyl-2-[(3-butyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]butanoat [German] [ACD/IUPAC Name]
2-(3-Butyl-4-methyl-2-oxo-2H-chromen-7-yloxy)-butyric acid ethyl ester
312505-95-6 [RN]
ethyl 2-(3-butyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
ethyl 2-(3-butyl-4-methyl-2-oxochromen-7-yloxy)butanoate

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

A1923/0080878 [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: 473.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 205.9±28.8 °C
    Index of Refraction: 1.515
    Molar Refractivity: 94.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.98
    ACD/BCF (pH 5.5): 3615.09
    ACD/KOC (pH 5.5): 12260.13
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3615.09
    ACD/KOC (pH 7.4): 12260.13
    Polar Surface Area: 62 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 314.1±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  0.2861
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.721E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -5.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1713
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9543  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1520  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7869
   Biowin6 (MITI Non-Linear Model):   0.7730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3996
 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):  4.92E-005 Pa (3.69E-007 mm Hg)
  Log Koa (Koawin est  ): 10.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.061 
       Octanol/air (Koa) model:  0.00813 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.688 
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  0.394 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8547 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.811 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): 0.759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5608
      Log Koc:  3.749 

 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 = 3.229 (BCF = 1693)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+004  hours   (487.8 days)
    Half-Life from Model Lake : 1.279E+005  hours   (5328 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.0226          0.286        1000       
   Water     17.2            360          1000       
   Soil      58.6            720          1000       
   Sediment  24.3            3.24e+003    0          
     Persistence Time: 598 hr

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