ChemSpider 2D Image | 1-(2-Phenyladamantan-2-yl)piperidine | C21H29N

1-(2-Phenyladamantan-2-yl)piperidine

  • Molecular FormulaC21H29N
  • Average mass295.462 Da
  • Monoisotopic mass295.230011 Da
  • ChemSpider ID58052

More details:






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

1-(2-Phenyladamantan-2-yl)piperidin [German] [ACD/IUPAC Name]
1-(2-Phenyladamantan-2-yl)piperidine [ACD/IUPAC Name]
1-(2-Phényladamantan-2-yl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-(2-phenyltricyclo[3.3.1.13,7]dec-2-yl)- [ACD/Index Name]
1-(2-Phenyl-2-adamantyl)piperidine
1-(2-Phenyltricyclo(3.3.1.1(sup 3,7))dec-2-yl)piperidine
5-20-02-00089 [Beilstein]
72241-99-7 [RN]
Piperidine, 1-(2-phenyltricyclo(3.3.1.1(sup 3,7))dec-2-yl)-

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

BRN 1256686 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 402.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 176.1±17.0 °C
Index of Refraction: 1.582
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 8.26
ACD/KOC (pH 5.5): 24.72
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 290.84
ACD/KOC (pH 7.4): 869.94
Polar Surface Area: 3 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 273.2±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-006  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  1.985
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.407E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -3.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3458
   Biowin2 (Non-Linear Model)     :   0.0344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1013  (months      )
   Biowin4 (Primary Survey Model) :   2.9849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1040
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8743
 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):  0.00404 Pa (3.03E-005 mm Hg)
  Log Koa (Koawin est  ): 9.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000743 
       Octanol/air (Koa) model:  0.000804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0261 
       Mackay model           :  0.0561 
       Octanol/air (Koa) model:  0.0604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.4085 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.152E+005
      Log Koc:  5.333 

 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 = 3.651 (BCF = 4478)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      303.1  hours   (12.63 days)
    Half-Life from Model Lake :       3450  hours   (143.8 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.14  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0325          2.19         1000       
   Water     4.54            1.44e+003    1000       
   Soil      44.1            2.88e+003    1000       
   Sediment  51.3            1.3e+004     0          
     Persistence Time: 3.15e+003 hr




                    

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