ChemSpider 2D Image | 4-Hydroxy-6-(5-undecanyl)-2H-pyran-2-one | C16H26O3

4-Hydroxy-6-(5-undecanyl)-2H-pyran-2-one

  • Molecular FormulaC16H26O3
  • Average mass266.376 Da
  • Monoisotopic mass266.188202 Da
  • ChemSpider ID19985372

More details:

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

2H-Pyran-2-one, 6-(1-butylheptyl)-4-hydroxy- [ACD/Index Name]
4-Hydroxy-6-((1-butyl)heptyl)-2H-pyran-2-one
4-Hydroxy-6-(5-undecanyl)-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-Hydroxy-6-(5-undecanyl)-2H-pyran-2-one [ACD/IUPAC Name]
4-Hydroxy-6-(5-undécanyl)-2H-pyran-2-one [French] [ACD/IUPAC Name]
4-hydroxy-6-(undecan-5-yl)-2H-pyran-2-one
6-(1-Butyl-heptyl)-4-hydroxy-pyran-2-one
90632-46-5 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 378.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.5±6.0 kJ/mol
Flash Point: 149.1±20.7 °C
Index of Refraction: 1.506
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 714.34
ACD/KOC (pH 5.5): 2733.31
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 13.55
ACD/KOC (pH 7.4): 51.83
Polar Surface Area: 47 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 257.7±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-009  (Modified Grain method)
    Subcooled liquid VP: 8.5E-008 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):  4.455
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21128 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.184E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -4.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1705
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5074  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3600  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7824
   Biowin6 (MITI Non-Linear Model):   0.8479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2411
 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):  1.13E-005 Pa (8.5E-008 mm Hg)
  Log Koa (Koawin est  ): 8.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  4.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.00358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.1855 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.220 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  467.9
      Log Koc:  2.670 

 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 = 1.576 (BCF = 37.67)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      403.2  hours   (16.8 days)
    Half-Life from Model Lake :       4535  hours   (189 days)

 Removal In Wastewater Treatment:
    Total removal:              42.64  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.14  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.247           1.66         1000       
   Water     25.5            208          1000       
   Soil      70.7            416          1000       
   Sediment  3.55            1.87e+003    0          
     Persistence Time: 298 hr

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