ChemSpider 2D Image | Adamantan-1-yl(4-phenyl-1-piperidinyl)methanone | C22H29NO

Adamantan-1-yl(4-phenyl-1-piperidinyl)methanone

  • Molecular FormulaC22H29NO
  • Average mass323.472 Da
  • Monoisotopic mass323.224915 Da
  • ChemSpider ID2194887

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

Adamantan-1-yl(4-phenyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
Adamantan-1-yl(4-phenyl-1-piperidinyl)methanone [ACD/IUPAC Name]
Adamantan-1-yl(4-phényl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
Adamantan-1-yl(4-phenylpiperidin-1-yl)methanone
Adamantan-1-yl-(4-phenyl-piperidin-1-yl)-methanone
Methanone, (4-phenyl-1-piperidinyl)tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
(4-phenylpiperidin-1-yl)(tricyclo[3.3.1.13,7]dec-1-yl)methanone
1-(1-adamantylcarbonyl)-4-phenylpiperidine
1-(adamantane-1-carbonyl)-4-phenylpiperidine
1-ADAMANTYL-(4-PHENYLPIPERIDIN-1-YL)METHANONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1913/0080421 [DBID]
AG-205/12501080 [DBID]
BAS 04849428 [DBID]
ZINC04492451 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 486.9±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 196.9±16.2 °C
    Index of Refraction: 1.591
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2732.76
    ACD/KOC (pH 5.5): 10034.93
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2732.76
    ACD/KOC (pH 7.4): 10034.93
    Polar Surface Area: 20 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 283.2±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-008  (Modified Grain method)
    Subcooled liquid VP: 1.58E-006 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):  0.1542
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.502E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -6.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8025
   Biowin2 (Non-Linear Model)     :   0.8532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1651  (months      )
   Biowin4 (Primary Survey Model) :   3.3694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2100
   Biowin6 (MITI Non-Linear Model):   0.0637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4881
 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):  0.000211 Pa (1.58E-006 mm Hg)
  Log Koa (Koawin est  ): 12.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.463 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.34 
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.3180 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.223E+005
      Log Koc:  5.794 

 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 = 3.594 (BCF = 3930)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.136E+005  hours   (8900 days)
    Half-Life from Model Lake :  2.33E+006  hours   (9.71E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.0171          4.05         1000       
   Water     4.08            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  40.6            1.3e+004     0          
     Persistence Time: 3.93e+003 hr

    Click to predict properties on the Chemicalize site


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