ChemSpider 2D Image | Adamantan-1-yl(4-benzyl-1-piperidinyl)methanone | C23H31NO

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

  • Molecular FormulaC23H31NO
  • Average mass337.498 Da
  • Monoisotopic mass337.240570 Da
  • ChemSpider ID2137273

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

Adamantan-1-yl(4-benzyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
Adamantan-1-yl(4-benzyl-1-piperidinyl)methanone [ACD/IUPAC Name]
Adamantan-1-yl(4-benzyl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
Adamantan-1-yl(4-benzylpiperidin-1-yl)methanone
Adamantan-1-yl-(4-benzyl-piperidin-1-yl)-methanone
Methanone, [4-(phenylmethyl)-1-piperidinyl]tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
(4-benzylpiperidin-1-yl)(tricyclo[3.3.1.13,7]dec-1-yl)methanone
1-(1-adamantylcarbonyl)-4-benzylpiperidine
1-adamantyl-(4-benzylpiperidin-1-yl)methanone
332037-23-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00847487 [DBID]
ZINC04836844 [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: 493.2±14.0 °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: 199.3±10.7 °C
    Index of Refraction: 1.591
    Molar Refractivity: 100.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 5.41
    ACD/BCF (pH 5.5): 7558.17
    ACD/KOC (pH 5.5): 20785.54
    ACD/LogD (pH 7.4): 5.41
    ACD/BCF (pH 7.4): 7558.18
    ACD/KOC (pH 7.4): 20785.57
    Polar Surface Area: 20 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 297.3±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-008  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  0.04841
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.110E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -6.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7958
   Biowin2 (Non-Linear Model)     :   0.8264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1341  (months      )
   Biowin4 (Primary Survey Model) :   3.3491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1347
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4891
 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):  0.000109 Pa (8.17E-007 mm Hg)
  Log Koa (Koawin est  ): 12.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  1.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.499 
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3610 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.593 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.124E+006
      Log Koc:  6.051 

 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 = 3.973 (BCF = 9387)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.645E+005  hours   (6853 days)
    Half-Life from Model Lake : 1.794E+006  hours   (7.477E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.0198          3.93         1000       
   Water     2.48            1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  53.9            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

    Click to predict properties on the Chemicalize site


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