ChemSpider 2D Image | 2-[2-Isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]-1-(1-piperidinyl)ethanone | C22H33NO2

2-[2-Isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]-1-(1-piperidinyl)ethanone

  • Molecular FormulaC22H33NO2
  • Average mass343.503 Da
  • Monoisotopic mass343.251129 Da
  • ChemSpider ID3569464

More details:

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

2-[2-Isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]-1-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-[2-Isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]-1-(1-piperidinyl)ethanone [ACD/IUPAC Name]
2-[2-Isopropyl-4-(4-méthylphényl)tétrahydro-2H-pyran-4-yl]-1-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(1-piperidinyl)-2-[tetrahydro-2-(1-methylethyl)-4-(4-methylphenyl)-2H-pyran-4-yl]- [ACD/Index Name]
2-[2-ISOPROPYL-4-(4-METHYLPHENYL)OXAN-4-YL]-1-(PIPERIDIN-1-YL)ETHANONE
2-[2-Isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]-1-(piperidin-1-yl)ethanone
2-[4-(4-METHYLPHENYL)-2-(PROPAN-2-YL)OXAN-4-YL]-1-(PIPERIDIN-1-YL)ETHAN-1-ONE
2-[4-(4-methylphenyl)-2-(propan-2-yl)tetrahydro-2H-pyran-4-yl]-1-(piperidin-1-yl)ethanone
2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-1-piperidin-1-ylethanone
799795-20-3 [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: 493.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 252.0±23.2 °C
    Index of Refraction: 1.521
    Molar Refractivity: 101.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10847.56
    ACD/KOC (pH 5.5): 26920.30
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10847.58
    ACD/KOC (pH 7.4): 26920.33
    Polar Surface Area: 30 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 333.3±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-008  (Modified Grain method)
    Subcooled liquid VP: 9.33E-007 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):  0.1555
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.011E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -9.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3175
   Biowin2 (Non-Linear Model)     :   0.0229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0902  (months      )
   Biowin4 (Primary Survey Model) :   3.3259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1301
   Biowin6 (MITI Non-Linear Model):   0.0358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2964
 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):  0.000124 Pa (9.33E-007 mm Hg)
  Log Koa (Koawin est  ): 14.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0241 
       Octanol/air (Koa) model:  69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.466 
       Mackay model           :  0.659 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.8298 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.785E+004
      Log Koc:  4.680 

 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 = 3.483 (BCF = 3042)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.637E+007  hours   (1.932E+006 days)
    Half-Life from Model Lake : 5.059E+008  hours   (2.108E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000161        3.73         1000       
   Water     4.35            1.44e+003    1000       
   Soil      63.1            2.88e+003    1000       
   Sediment  32.5            1.3e+004     0          
     Persistence Time: 4.16e+003 hr

    Click to predict properties on the Chemicalize site


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