ChemSpider 2D Image | 5-Pentyl-2(3H)-furanone | C9H14O2

5-Pentyl-2(3H)-furanone

  • Molecular FormulaC9H14O2
  • Average mass154.206 Da
  • Monoisotopic mass154.099380 Da
  • ChemSpider ID8900902

More details:






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

2(3H)-furanone, 5-pentyl- [ACD/Index Name]
51352-68-2 [RN]
5-Pentyl-2(3H)-furanon [German] [ACD/IUPAC Name]
5-Pentyl-2(3H)-furanone [French] [ACD/IUPAC Name]
5-Pentyl-2(3H)-furanone [ACD/IUPAC Name]
5-PENTYL-3H-FURAN-2-ONE
5-pentylfuran-2(3H)-one
3-nonen-4-olide
5-amyl-3H-furan-2-one
furan-2(3H)-one, 5-pentyl-

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

MDN0631PBW [DBID]
UNII:MDN0631PBW [DBID]
UNII-MDN0631PBW [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 290.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 117.4±16.1 °C
Index of Refraction: 1.468
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.94
ACD/KOC (pH 5.5): 521.93
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.94
ACD/KOC (pH 7.4): 521.93
Polar Surface Area: 26 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 154.6±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00872  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1450
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  304.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -0.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9567
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2969  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1233  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8211
   Biowin6 (MITI Non-Linear Model):   0.9257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5211
 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):  1.19 Pa (0.00896 mm Hg)
  Log Koa (Koawin est  ): 2.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-006 
       Octanol/air (Koa) model:  1.99E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.07E-005 
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  1.59E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.3763 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.1
      Log Koc:  2.146 

 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 = 0.833 (BCF = 6.806)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.00295 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.514  hours
    Half-Life from Model Lake :      120.6  hours   (5.027 days)

 Removal In Wastewater Treatment:
    Total removal:              54.73  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.24  percent
    Total to Air:               53.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.98            1.59         1000       
   Water     61.9            208          1000       
   Soil      35.9            416          1000       
   Sediment  0.196           1.87e+003    0          
     Persistence Time: 82.5 hr




                    

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