ChemSpider 2D Image | 5-Tridecyldihydro-2(3H)-furanone | C17H32O2

5-Tridecyldihydro-2(3H)-furanone

  • Molecular FormulaC17H32O2
  • Average mass268.435 Da
  • Monoisotopic mass268.240234 Da
  • ChemSpider ID459192

More details:

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

2(3H)-Furanone, dihydro-5-tridecyl- [ACD/Index Name]
5-Tridecyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
5-Tridecyldihydro-2(3H)-furanone [ACD/IUPAC Name]
5-Tridécyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
110071-72-2 [RN]
4-Hydroxy-heptadecanoic acid, γ-lactone
5-TRIDECYLOXOLAN-2-ONE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 362.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 151.5±16.4 °C
Index of Refraction: 1.457
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 6.29
ACD/BCF (pH 5.5): 35509.65
ACD/KOC (pH 5.5): 62910.30
ACD/LogD (pH 7.4): 6.29
ACD/BCF (pH 7.4): 35509.65
ACD/KOC (pH 7.4): 62910.30
Polar Surface Area: 26 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 295.4±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-005  (Modified Grain method)
    Subcooled liquid VP: 3.81E-005 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):  0.1388
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-003  atm-m3/mole
   Group Method:   2.68E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.079E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -0.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9024
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0445  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9585  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9026
   Biowin6 (MITI Non-Linear Model):   0.9393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7219
 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):  0.00508 Pa (3.81E-005 mm Hg)
  Log Koa (Koawin est  ): 6.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000591 
       Octanol/air (Koa) model:  1.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0209 
       Mackay model           :  0.0451 
       Octanol/air (Koa) model:  0.000118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9974 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.033 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.876E+004
      Log Koc:  4.273 

 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 = 2.424 (BCF = 265.3)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.00268 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.03  hours
    Half-Life from Model Lake :      159.5  hours   (6.647 days)

 Removal In Wastewater Treatment:
    Total removal:              92.52  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    89.82  percent
    Total to Air:                1.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.745           12.2         1000       
   Water     6.81            360          1000       
   Soil      42.8            720          1000       
   Sediment  49.6            3.24e+003    0          
     Persistence Time: 816 hr

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