ChemSpider 2D Image | 5-Tetradecyldihydrofuran-2(3H)-one | C18H34O2

5-Tetradecyldihydrofuran-2(3H)-one

  • Molecular FormulaC18H34O2
  • Average mass282.461 Da
  • Monoisotopic mass282.255890 Da
  • ChemSpider ID9967

More details:

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

167220 [Beilstein]
2(3H)-Furanone, dihydro-5-tetradecyl- [ACD/Index Name]
502-26-1 [RN]
5-Tetradecyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
5-Tetradecyldihydro-2(3H)-furanone
5-Tétradécyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
5-Tetradecyldihydrofuran-2(3H)-one [ACD/IUPAC Name]
610-512-1 [EINECS]
T5OVTJ E14 [WLN]
4-Octadecalactone
More...

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

8K5N2582AB [DBID]
UNII:8K5N2582AB [DBID]
BRN 0167220 [DBID]
NSC 34907 [DBID]
NSC34907 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 375.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 157.4±16.4 °C
Index of Refraction: 1.458
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 6.78
ACD/BCF (pH 5.5): 83181.32
ACD/KOC (pH 5.5): 115700.16
ACD/LogD (pH 7.4): 6.78
ACD/BCF (pH 7.4): 83181.32
ACD/KOC (pH 7.4): 115700.16
Polar Surface Area: 26 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 311.9±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-006  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  0.04395
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-003  atm-m3/mole
   Group Method:   3.79E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.254E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -0.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8957
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0135  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9382  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9102
   Biowin6 (MITI Non-Linear Model):   0.9407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7479
 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):  0.00267 Pa (2E-005 mm Hg)
  Log Koa (Koawin est  ): 7.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  3.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.039 
       Mackay model           :  0.0826 
       Octanol/air (Koa) model:  0.00028 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4104 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.46E+004
      Log Koc:  4.539 

 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 = 2.802 (BCF = 633.8)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.00379 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.975  hours
    Half-Life from Model Lake :      162.5  hours   (6.769 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.92  percent
    Total to Air:                0.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.5             11.5         1000       
   Water     4.91            360          1000       
   Soil      34              720          1000       
   Sediment  60.6            3.24e+003    0          
     Persistence Time: 1.04e+003 hr

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