ChemSpider 2D Image | 1-(2,2-dimethyloxan-4-yl)pentan-1-one | C12H22O2

1-(2,2-dimethyloxan-4-yl)pentan-1-one

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID2113994

More details:

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

1-(2,2-dimethyloxan-4-yl)pentan-1-one
1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-1-pentanon [German] [ACD/IUPAC Name]
1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-1-pentanone [ACD/IUPAC Name]
1-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-1-pentanone [French] [ACD/IUPAC Name]
1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)pentan-1-one
1-Pentanone, 1-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)- [ACD/Index Name]
88795-87-3 [RN]
1-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-pentan-1-one
MFCD00461576 [MDL number]
VS-08885

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

BAS 00691019 [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: 270.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 100.1±18.9 °C
    Index of Refraction: 1.440
    Molar Refractivity: 57.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.64
    ACD/KOC (pH 5.5): 777.11
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 76.64
    ACD/KOC (pH 7.4): 777.11
    Polar Surface Area: 26 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 28.6±3.0 dyne/cm
    Molar Volume: 216.7±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0186  (Modified Grain method)
    Subcooled liquid VP: 0.0291 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):  252.7
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1601.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-007  atm-m3/mole
   Group Method:   1.81E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.921E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -4.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2371
   Biowin2 (Non-Linear Model)     :   0.0274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8160  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5301
   Biowin6 (MITI Non-Linear Model):   0.4633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9464
 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):  3.88 Pa (0.0291 mm Hg)
  Log Koa (Koawin est  ): 7.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-007 
       Octanol/air (Koa) model:  8.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.79E-005 
       Mackay model           :  6.19E-005 
       Octanol/air (Koa) model:  0.000659 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3174 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.27
      Log Koc:  1.594 

 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 = 1.326 (BCF = 21.19)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2653  hours   (110.5 days)
    Half-Life from Model Lake : 2.905E+004  hours   (1211 days)

 Removal In Wastewater Treatment:
    Total removal:               3.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.541           6.07         1000       
   Water     25.9            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.224           3.24e+003    0          
     Persistence Time: 468 hr

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