ChemSpider 2D Image | 3-Methyloxacyclohexadecan-2-one | C16H30O2

3-Methyloxacyclohexadecan-2-one

  • Molecular FormulaC16H30O2
  • Average mass254.408 Da
  • Monoisotopic mass254.224579 Da
  • ChemSpider ID2897496

More details:

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

3-Methyloxacyclohexadecan-2-on [German] [ACD/IUPAC Name]
3-Methyloxacyclohexadecan-2-one [ACD/IUPAC Name]
3-Méthyloxacyclohexadécan-2-one [French] [ACD/IUPAC Name]
Oxacyclohexadecan-2-one, 3-methyl- [ACD/Index Name]
18270-51-4 [RN]
3-METHYL-1-OXACYCLOHEXADECAN-2-ONE
3-methyl-oxacyclohexadecan-2-one
61182-90-9 [RN]
AC1MUDGX
AGN-PC-0KY7Y8
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 353.5±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 147.4±16.4 °C
    Index of Refraction: 1.432
    Molar Refractivity: 75.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.59
    ACD/BCF (pH 5.5): 10417.86
    ACD/KOC (pH 5.5): 26152.63
    ACD/LogD (pH 7.4): 5.59
    ACD/BCF (pH 7.4): 10417.86
    ACD/KOC (pH 7.4): 26152.63
    Polar Surface Area: 26 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 27.1±3.0 dyne/cm
    Molar Volume: 291.4±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-005  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  0.05462
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.019 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:   1.77E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.980E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -0.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8006
   Biowin2 (Non-Linear Model)     :   0.9700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7772  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5683
   Biowin6 (MITI Non-Linear Model):   0.6438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5924
 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):  0.00505 Pa (3.79E-005 mm Hg)
  Log Koa (Koawin est  ): 7.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000594 
       Octanol/air (Koa) model:  7.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.021 
       Mackay model           :  0.0453 
       Octanol/air (Koa) model:  0.000579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7017 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0332 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9910
      Log Koc:  3.996 

 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 = 4.360 (BCF = 2.291e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.00177 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.155  hours
    Half-Life from Model Lake :      157.3  hours   (6.552 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.44  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.537           13           1000       
   Water     4.77            360          1000       
   Soil      32.9            720          1000       
   Sediment  61.8            3.24e+003    0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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