ChemSpider 2D Image | 1-[2-(2-Isopropyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]piperidine | C21H33NO

1-[2-(2-Isopropyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]piperidine

  • Molecular FormulaC21H33NO
  • Average mass315.493 Da
  • Monoisotopic mass315.256226 Da
  • ChemSpider ID2133199

More details:

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

1-[2-(2-Isopropyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]piperidin [German] [ACD/IUPAC Name]
1-[2-(2-Isopropyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]piperidine [ACD/IUPAC Name]
1-[2-(2-Isopropyl-4-phényltétrahydro-2H-pyran-4-yl)éthyl]pipéridine [French] [ACD/IUPAC Name]
1-[2-(2-Isopropyl-4-phenyl-tetrahydro-pyran-4-yl)-ethyl]-piperidine
Piperidine, 1-[2-[tetrahydro-2-(1-methylethyl)-4-phenyl-2H-pyran-4-yl]ethyl]- [ACD/Index Name]
1-[2-(2-ISOPROPYL-4-PHENYLOXAN-4-YL)ETHYL]PIPERIDINE
1-[2-(4-phenyl-2-propan-2-yloxan-4-yl)ethyl]piperidine
1-{2-[4-PHENYL-2-(PROPAN-2-YL)OXAN-4-YL]ETHYL}PIPERIDINE
1-{2-[4-phenyl-2-(propan-2-yl)tetrahydro-2H-pyran-4-yl]ethyl}piperidine
300700-55-4 [RN]

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

BAS 00232984 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 416.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 122.3±24.1 °C
    Index of Refraction: 1.511
    Molar Refractivity: 96.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 11.48
    ACD/KOC (pH 5.5): 27.18
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 113.65
    ACD/KOC (pH 7.4): 269.08
    Polar Surface Area: 12 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 323.3±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-006  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  0.9278
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8913 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-008  atm-m3/mole
   Group Method:   1.94E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.443E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -6.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0111
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0484  (months      )
   Biowin4 (Primary Survey Model) :   2.9463  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0181
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2829
 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):  0.00241 Pa (1.81E-005 mm Hg)
  Log Koa (Koawin est  ): 12.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.043 
       Mackay model           :  0.0905 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.0662 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.692E+004
      Log Koc:  4.939 

 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 = 3.843 (BCF = 6968)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.445E+004  hours   (2269 days)
    Half-Life from Model Lake : 5.941E+005  hours   (2.476E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.0163          1.82         1000       
   Water     3.16            1.44e+003    1000       
   Soil      42.8            2.88e+003    1000       
   Sediment  54              1.3e+004     0          
     Persistence Time: 3.95e+003 hr

    Click to predict properties on the Chemicalize site


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