ChemSpider 2D Image | 6-Ethyl-3-isobutyl-2H-pyran-2-one | C11H16O2

6-Ethyl-3-isobutyl-2H-pyran-2-one

  • Molecular FormulaC11H16O2
  • Average mass180.243 Da
  • Monoisotopic mass180.115036 Da
  • ChemSpider ID146681

More details:

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

17654-99-8 [RN]
2H-Pyran-2-one, 6-ethyl-3-(2-methylpropyl)- [ACD/Index Name]
6-ETHYL-3-(2-METHYLPROPYL)-2H-PYRAN-2-ONE
6-Ethyl-3-isobutyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
6-Ethyl-3-isobutyl-2H-pyran-2-one [ACD/IUPAC Name]
6-Éthyl-3-isobutyl-2H-pyran-2-one [French] [ACD/IUPAC Name]
20994-26-7 [RN]
3-Isobutyl-6-ethyl-α-pyrone
Mucidone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 292.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 118.4±16.1 °C
Index of Refraction: 1.472
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 91.89
ACD/KOC (pH 5.5): 884.96
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 91.89
ACD/KOC (pH 7.4): 884.96
Polar Surface Area: 26 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 185.1±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00253  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  250.7
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.393E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -1.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8359
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9411  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8166  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5814
   Biowin6 (MITI Non-Linear Model):   0.6554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5083
 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):  0.337 Pa (0.00253 mm Hg)
  Log Koa (Koawin est  ): 3.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-006 
       Octanol/air (Koa) model:  1.4E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000321 
       Mackay model           :  0.000711 
       Octanol/air (Koa) model:  1.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.9709 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.337 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.000516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  375.1
      Log Koc:  2.574 

 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 = 1.410 (BCF = 25.72)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.00235 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.704  hours
    Half-Life from Model Lake :      131.2  hours   (5.465 days)

 Removal In Wastewater Treatment:
    Total removal:              50.01  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.74  percent
    Total to Air:               47.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.32            0.618        1000       
   Water     34.2            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.357           3.24e+003    0          
     Persistence Time: 191 hr

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