ChemSpider 2D Image | (6S)-6-Undecyltetrahydro-2H-pyran-2-one | C16H30O2

(6S)-6-Undecyltetrahydro-2H-pyran-2-one

  • Molecular FormulaC16H30O2
  • Average mass254.408 Da
  • Monoisotopic mass254.224579 Da
  • ChemSpider ID9196633
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(6S)-6-Undecyltetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(6S)-6-Undecyltetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
(6S)-6-Undécyltétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
2H-Pyran-2-one, tetrahydro-6-undecyl-, (6S)- [ACD/Index Name]
(S)-5-Hexadecanolide
33189-72-9 [RN]
59812-97-4 [RN]
Hexadecanolide
MFCD01863067

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

Density: 0.9±0.1 g/cm3
Boiling Point: 349.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 145.6±16.4 °C
Index of Refraction: 1.454
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18227.45
ACD/KOC (pH 5.5): 39031.43
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18227.45
ACD/KOC (pH 7.4): 39031.43
Polar Surface Area: 26 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 280.1±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-005  (Modified Grain method)
    Subcooled liquid VP: 6.81E-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):  0.4371
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-003  atm-m3/mole
   Group Method:   1.90E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.221E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -0.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9090
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0755  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9787  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8652
   Biowin6 (MITI Non-Linear Model):   0.9256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5499
 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):  0.00908 Pa (6.81E-005 mm Hg)
  Log Koa (Koawin est  ): 6.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00033 
       Octanol/air (Koa) model:  6.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  5.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9118 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.017E+004
      Log Koc:  4.007 

 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 = 2.546 (BCF = 351.3)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.0019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.119  hours
    Half-Life from Model Lake :      156.9  hours   (6.536 days)

 Removal In Wastewater Treatment:
    Total removal:              89.46  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    84.71  percent
    Total to Air:                4.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            11.7         1000       
   Water     9.93            360          1000       
   Soil      56.9            720          1000       
   Sediment  32.1            3.24e+003    0          
     Persistence Time: 611 hr




                    

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