ChemSpider 2D Image | 1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-1-octanone | C15H28O2

1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-1-octanone

  • Molecular FormulaC15H28O2
  • Average mass240.382 Da
  • Monoisotopic mass240.208923 Da
  • ChemSpider ID2369690

More details:

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

1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-1-octanon [German] [ACD/IUPAC Name]
1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-1-octanone [ACD/IUPAC Name]
1-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-1-octanone [French] [ACD/IUPAC Name]
1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)octan-1-one
1-Octanone, 1-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)- [ACD/Index Name]
1-(2,2-dimethyloxan-4-yl)octan-1-one
1-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-octan-1-one
310407-92-2 [RN]
AC1MJOTL
AGN-PC-0K6T4N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00691031 [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: 322.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.4±3.0 kJ/mol
    Flash Point: 118.5±19.5 °C
    Index of Refraction: 1.446
    Molar Refractivity: 71.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1284.48
    ACD/KOC (pH 5.5): 5845.57
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1284.48
    ACD/KOC (pH 7.4): 5845.57
    Polar Surface Area: 26 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 29.6±3.0 dyne/cm
    Molar Volume: 266.2±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000885  (Modified Grain method)
    Subcooled liquid VP: 0.00275 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):  8.347
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-007  atm-m3/mole
   Group Method:   5.11E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.354E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -4.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2171
   Biowin2 (Non-Linear Model)     :   0.0153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5532
   Biowin6 (MITI Non-Linear Model):   0.4816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8684
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.367 Pa (0.00275 mm Hg)
  Log Koa (Koawin est  ): 8.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-006 
       Octanol/air (Koa) model:  0.000104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000295 
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.00825 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5565 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246.4
      Log Koc:  2.392 

 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 = 2.461 (BCF = 288.8)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1250  hours   (52.09 days)
    Half-Life from Model Lake : 1.377E+004  hours   (573.7 days)

 Removal In Wastewater Treatment:
    Total removal:              34.85  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.213           5.51         1000       
   Water     16.6            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  4.94            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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