ChemSpider 2D Image | 5-Butyl-5-ethyldihydro-2(3H)-furanone | C10H18O2

5-Butyl-5-ethyldihydro-2(3H)-furanone

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID98199

More details:

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

2(3H)-Furanone, 5-butyl-5-ethyldihydro- [ACD/Index Name]
269-171-9 [EINECS]
5-Butyl-5-ethyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
5-Butyl-5-ethyldihydro-2(3H)-furanone [ACD/IUPAC Name]
5-Butyl-5-éthyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
5-Butyl-5-ethyldihydrofuran-2(3H)-one
68188-98-7 [RN]
2(3H)-FURANONE,5-BUTYL-5-ETHYLDIHYDRO-
4-ethyl-γ-octalactone
5-BUTYL-5-ETHYLOXOLAN-2-ONE
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 250.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 97.9±15.9 °C
Index of Refraction: 1.438
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.45
ACD/KOC (pH 5.5): 632.28
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.45
ACD/KOC (pH 7.4): 632.28
Polar Surface Area: 26 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 182.8±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00724  (Modified Grain method)
    Subcooled liquid VP: 0.00797 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):  424
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-004  atm-m3/mole
   Group Method:   1.54E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.825E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -1.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7652
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0494  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9467  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8549
   Biowin6 (MITI Non-Linear Model):   0.9362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0608
 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):  1.06 Pa (0.00797 mm Hg)
  Log Koa (Koawin est  ): 4.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-006 
       Octanol/air (Koa) model:  3.62E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  2.9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5906 E-12 cm3/molecule-sec
      Half-Life =     1.623 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.475 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  227.6
      Log Koc:  2.357 

 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 = 1.248 (BCF = 17.69)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.000154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.292  hours
    Half-Life from Model Lake :        178  hours   (7.419 days)

 Removal In Wastewater Treatment:
    Total removal:              10.02  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.93  percent
    Total to Air:                6.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.38            39           1000       
   Water     23.9            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.175           3.24e+003    0          
     Persistence Time: 384 hr

Click to predict properties on the Chemicalize site


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