ChemSpider 2D Image | (3-Phenyladamantan-1-yl)(1-piperidinyl)methanone | C22H29NO

(3-Phenyladamantan-1-yl)(1-piperidinyl)methanone

  • Molecular FormulaC22H29NO
  • Average mass323.472 Da
  • Monoisotopic mass323.224915 Da
  • ChemSpider ID2226644

More details:

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

(3-Phenyladamantan-1-yl)(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(3-Phenyladamantan-1-yl)(1-piperidinyl)methanone [ACD/IUPAC Name]
(3-Phényladamantan-1-yl)(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
(3-Phenyladamantan-1-yl)(piperidin-1-yl)methanone
Methanone, (3-phenyltricyclo[3.3.1.13,7]dec-1-yl)-1-piperidinyl- [ACD/Index Name]
1-[(3-phenyl-1-adamantyl)carbonyl]piperidine
3-phenyladamantanyl piperidyl ketone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 480.6±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 194.4±13.5 °C
Index of Refraction: 1.604
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2854.97
ACD/KOC (pH 5.5): 10354.15
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2854.97
ACD/KOC (pH 7.4): 10354.16
Polar Surface Area: 20 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 278.0±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-008  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  0.1437
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25737 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]:  1.682E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -6.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5639
   Biowin2 (Non-Linear Model)     :   0.3680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0279  (months      )
   Biowin4 (Primary Survey Model) :   3.2845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2946
   Biowin6 (MITI Non-Linear Model):   0.1011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9005
 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):  0.000247 Pa (1.85E-006 mm Hg)
  Log Koa (Koawin est  ): 12.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.305 
       Mackay model           :  0.493 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8557 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.033E+005
      Log Koc:  5.781 

 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 = 3.622 (BCF = 4188)
       log Kow used: 5.61 (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:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.0167          4.44         1000       
   Water     3.92            1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  41.2            1.3e+004     0          
     Persistence Time: 4.03e+003 hr

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