ChemSpider 2D Image | 4-Methoxy-6-(5-undecanyl)-2H-pyran-2-one | C17H28O3

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

  • Molecular FormulaC17H28O3
  • Average mass280.402 Da
  • Monoisotopic mass280.203857 Da
  • ChemSpider ID128979

More details:

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

2H-Pyran-2-one, 6-(1-butylheptyl)-4-methoxy- [ACD/Index Name]
4-Methoxy-6-((1-butyl)heptyl)-2H-pyran-2-one
4-Methoxy-6-(5-undecanyl)-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-Methoxy-6-(5-undecanyl)-2H-pyran-2-one [ACD/IUPAC Name]
4-Méthoxy-6-(5-undécanyl)-2H-pyran-2-one [French] [ACD/IUPAC Name]
4-Methoxy-6-(undecan-5-yl)-2H-pyran-2-one
4-METHOXY-6-(UNDECAN-5-YL)PYRAN-2-ONE
4-Mobhp
90632-47-6 [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: 407.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 172.8±21.4 °C
Index of Refraction: 1.482
Molar Refractivity: 81.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3526.62
ACD/KOC (pH 5.5): 12044.64
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3526.62
ACD/KOC (pH 7.4): 12044.64
Polar Surface Area: 36 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 34.4±5.0 dyne/cm
Molar Volume: 286.2±5.0 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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-006  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  2.622
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.756E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -1.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6577
   Biowin2 (Non-Linear Model)     :   0.9666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3077  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2005  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5814
   Biowin6 (MITI Non-Linear Model):   0.5550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2285
 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):  0.00284 Pa (2.13E-005 mm Hg)
  Log Koa (Koawin est  ): 5.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  2.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0368 
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  1.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.1751 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.324999 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.045 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1626
      Log Koc:  3.211 

 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 = 1.712 (BCF = 51.48)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.000762 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.995  hours
    Half-Life from Model Lake :      173.1  hours   (7.212 days)

 Removal In Wastewater Treatment:
    Total removal:              60.47  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    48.12  percent
    Total to Air:               11.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.16            0.678        1000       
   Water     20.2            208          1000       
   Soil      75.5            416          1000       
   Sediment  4.15            1.87e+003    0          
     Persistence Time: 263 hr

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