ChemSpider 2D Image | N-(Adamantan-1-yl)-2-methyl-1-piperidinecarboxamide | C17H28N2O

N-(Adamantan-1-yl)-2-methyl-1-piperidinecarboxamide

  • Molecular FormulaC17H28N2O
  • Average mass276.417 Da
  • Monoisotopic mass276.220154 Da
  • ChemSpider ID2253095

More details:

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

1-Piperidinecarboxamide, 2-methyl-N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
N-(Adamantan-1-yl)-2-methyl-1-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-methyl-1-piperidinecarboxamide [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-méthyl-1-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-methylpiperidine-1-carboxamide
2-methyl-N-(tricyclo[3.3.1.13,7]dec-1-yl)piperidine-1-carboxamide
2-Methyl-piperidine-1-carboxylic acid adamantan-1-ylamide
N-1-adamantyl-2-methyl-1-piperidinecarboxamide
N-1-adamantyl-2-methylpiperidine-1-carboxamide

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

MLS000538852 [DBID]
SMR000144689 [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: 453.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 227.9±19.6 °C
Index of Refraction: 1.561
Molar Refractivity: 80.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 506.83
ACD/KOC (pH 5.5): 3004.29
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 506.83
ACD/KOC (pH 7.4): 3004.28
Polar Surface Area: 32 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 247.5±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  2.75
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.931E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -6.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4320
   Biowin2 (Non-Linear Model)     :   0.0666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3762  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2048
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6201
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 11.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.0278 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.69 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2085 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5671
      Log Koc:  3.754 

 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 = 2.713 (BCF = 517)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.675E+005  hours   (6981 days)
    Half-Life from Model Lake : 1.828E+006  hours   (7.616E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.0368          6.38         1000       
   Water     11              900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  7.04            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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