ChemSpider 2D Image | 2-(1-adamantyl)-N-(1-benzylpiperidin-4-yl)acetamide | C24H34N2O

2-(1-adamantyl)-N-(1-benzylpiperidin-4-yl)acetamide

  • Molecular FormulaC24H34N2O
  • Average mass366.540 Da
  • Monoisotopic mass366.267120 Da
  • ChemSpider ID2088373

More details:

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

2-(1-adamantyl)-N-(1-benzylpiperidin-4-yl)acetamide
2-(Adamantan-1-yl)-N-(1-benzyl-4-piperidinyl)acetamid [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(1-benzyl-4-piperidinyl)acetamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(1-benzyl-4-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(1-benzylpiperidin-4-yl)acetamide
Tricyclo[3.3.1.13,7]decane-1-acetamide, N-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
2-(1-adamantyl)-N-(1-benzyl-4-piperidinyl)acetamide
2-Adamantan-1-yl-N-(1-benzyl-piperidin-4-yl)-acetamide
2-adamantanyl-N-[1-benzyl(4-piperidyl)]acetamide
N-(1-benzylpiperidin-4-yl)-2-(tricyclo[3.3.1.13,7]dec-1-yl)acetamide

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

Maybridge4_001058 [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: 536.4±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.2±27.1 °C
Index of Refraction: 1.594
Molar Refractivity: 109.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 8.35
ACD/KOC (pH 5.5): 35.01
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 421.70
ACD/KOC (pH 7.4): 1768.79
Polar Surface Area: 32 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 322.7±5.0 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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-010  (Modified Grain method)
    Subcooled liquid VP: 1.74E-008 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):  0.2332
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.288E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -10.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5221
   Biowin2 (Non-Linear Model)     :   0.1608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8900  (months      )
   Biowin4 (Primary Survey Model) :   3.0878  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0129
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4235
 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):  2.32E-006 Pa (1.74E-008 mm Hg)
  Log Koa (Koawin est  ): 15.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.4292 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.046E+006
      Log Koc:  6.311 

 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 = 3.199 (BCF = 1580)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.574E+008  hours   (3.156E+007 days)
    Half-Life from Model Lake : 8.262E+009  hours   (3.443E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.000411        1.82         1000       
   Water     5.95            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  20.7            1.3e+004     0          
     Persistence Time: 3.55e+003 hr

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