ChemSpider 2D Image | 5-Propyl-2(5H)-furanone | C7H10O2

5-Propyl-2(5H)-furanone

  • Molecular FormulaC7H10O2
  • Average mass126.153 Da
  • Monoisotopic mass126.068077 Da
  • ChemSpider ID84637

More details:

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

2(5H)-Furanone, 5-propyl- [ACD/Index Name]
260-902-7 [EINECS]
57681-53-5 [RN]
5-Propyl-2(5H)-furanon [German] [ACD/IUPAC Name]
5-Propyl-2(5H)-furanone [ACD/IUPAC Name]
5-Propyl-2(5H)-furanone [French] [ACD/IUPAC Name]
5-Propylfuran-2(5H)-one
59444-66-5 [RN]
5-PROPYL-5H-FURAN-2-ONE
MFCD18974294

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

Density: 1.0±0.1 g/cm3
Boiling Point: 238.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 91.7±16.1 °C
Index of Refraction: 1.458
Molar Refractivity: 33.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.11
ACD/KOC (pH 5.5): 111.89
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.11
ACD/KOC (pH 7.4): 111.89
Polar Surface Area: 26 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 123.6±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0677  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.69e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1874.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.650E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -2.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8617
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0606  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8947  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8046
   Biowin6 (MITI Non-Linear Model):   0.8943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8727
 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):  8.55 Pa (0.0641 mm Hg)
  Log Koa (Koawin est  ): 3.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.51E-007 
       Octanol/air (Koa) model:  4.03E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-005 
       Mackay model           :  2.81E-005 
       Octanol/air (Koa) model:  3.22E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4526 E-12 cm3/molecule-sec
      Half-Life =     0.650 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.801 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.18
      Log Koc:  1.615 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.000113 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.966  hours
    Half-Life from Model Lake :      170.2  hours   (7.09 days)

 Removal In Wastewater Treatment:
    Total removal:               7.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                5.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.99            9.48         1000       
   Water     48.2            360          1000       
   Soil      48.8            720          1000       
   Sediment  0.0944          3.24e+003    0          
     Persistence Time: 229 hr

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