ChemSpider 2D Image | 4-Methyl-5-pentyldihydro-2(3H)-furanone | C10H18O2

4-Methyl-5-pentyldihydro-2(3H)-furanone

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID88186

More details:






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

2(3H)-Furanone, dihydro-4-methyl-5-pentyl- [ACD/Index Name]
251-629-4 [EINECS]
4-Methyl-5-pentyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
4-Methyl-5-pentyldihydro-2(3H)-furanone [ACD/IUPAC Name]
4-Méthyl-5-pentyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
4-Methyl-5-pentyldihydrofuran-2(3H)-one
33673-62-0 [RN]
34718-58-6 [RN]
4-METHYL-5-PENTYLOXOLAN-2-ONE
dihydro-4-methyl-5-pentylfuran-2(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC29897 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 260.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 102.9±15.9 °C
Index of Refraction: 1.438
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.64
ACD/KOC (pH 5.5): 777.17
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.64
ACD/KOC (pH 7.4): 777.17
Polar Surface Area: 26 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 183.3±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00624  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  455
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.434 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:   2.87E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.072E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -1.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9491
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2615  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7925
   Biowin6 (MITI Non-Linear Model):   0.8571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5939
 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):  0.869 Pa (0.00652 mm Hg)
  Log Koa (Koawin est  ): 4.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E-006 
       Octanol/air (Koa) model:  3.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000125 
       Mackay model           :  0.000276 
       Octanol/air (Koa) model:  2.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8343 E-12 cm3/molecule-sec
      Half-Life =     0.987 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0002 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.6
      Log Koc:  2.365 

 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 = 1.220 (BCF = 16.6)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.000287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.993  hours
    Half-Life from Model Lake :        153  hours   (6.374 days)

 Removal In Wastewater Treatment:
    Total removal:              14.46  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.73  percent
    Total to Air:               11.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.17            23.7         1000       
   Water     26.4            208          1000       
   Soil      68.3            416          1000       
   Sediment  0.153           1.87e+003    0          
     Persistence Time: 232 hr




                    

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