ChemSpider 2D Image | 1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-1-heptanone | C14H26O2

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

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID2369689

More details:

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

1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-1-heptanon [German] [ACD/IUPAC Name]
1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-1-heptanone [ACD/IUPAC Name]
1-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-1-heptanone [French] [ACD/IUPAC Name]
1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)heptan-1-one
1-Heptanone, 1-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)- [ACD/Index Name]
1-(2,2-dimethyloxan-4-yl)heptan-1-one
1-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-heptan-1-one
1-[(4S)-2,2-dimethyloxan-4-yl]heptan-1-one
313518-05-7 [RN]
AC1MJOTI
More...

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

BAS 00691030 [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: 305.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±3.0 kJ/mol
    Flash Point: 112.9±19.5 °C
    Index of Refraction: 1.444
    Molar Refractivity: 66.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 309.40
    ACD/KOC (pH 5.5): 2110.18
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 309.40
    ACD/KOC (pH 7.4): 2110.18
    Polar Surface Area: 26 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 29.3±3.0 dyne/cm
    Molar Volume: 249.7±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00235  (Modified Grain method)
    Subcooled liquid VP: 0.00581 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):  26.12
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-007  atm-m3/mole
   Group Method:   3.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.680E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -4.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2238
   Biowin2 (Non-Linear Model)     :   0.0186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7540  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5455
   Biowin6 (MITI Non-Linear Model):   0.4755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8944
 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):  0.775 Pa (0.00581 mm Hg)
  Log Koa (Koawin est  ): 8.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-006 
       Octanol/air (Koa) model:  4.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00014 
       Mackay model           :  0.00031 
       Octanol/air (Koa) model:  0.00356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1435 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133.6
      Log Koc:  2.126 

 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 = 2.082 (BCF = 120.9)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1612  hours   (67.16 days)
    Half-Life from Model Lake : 1.771E+004  hours   (737.9 days)

 Removal In Wastewater Treatment:
    Total removal:              15.81  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.509           5.69         1000       
   Water     24              360          1000       
   Soil      74.2            720          1000       
   Sediment  1.33            3.24e+003    0          
     Persistence Time: 478 hr

    Click to predict properties on the Chemicalize site


    Advertisement