ChemSpider 2D Image | N-[4-(4-Pyridinylmethyl)phenyl]-1-adamantanecarboxamide | C23H26N2O

N-[4-(4-Pyridinylmethyl)phenyl]-1-adamantanecarboxamide

  • Molecular FormulaC23H26N2O
  • Average mass346.465 Da
  • Monoisotopic mass346.204498 Da
  • ChemSpider ID509115

More details:

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

N-[4-(4-Pyridinylmethyl)phenyl]-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-[4-(4-Pyridinylmethyl)phenyl]-1-adamantanecarboxamide [ACD/IUPAC Name]
N-[4-(4-Pyridinylméthyl)phényl]-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-[4-(pyridin-4-ylmethyl)phenyl]tricyclo[3.3.1.13,7]decane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[4-(4-pyridinylmethyl)phenyl]- [ACD/Index Name]
296245-30-2 [RN]
Adamantane-1-carboxylic acid (4-pyridin-4-ylmethyl-phenyl)-amide
adamantanyl-N-[4-(4-pyridylmethyl)phenyl]carboxamide
N-[4-(Pyridin-4-ylmethyl)phenyl]adamantane-1-carboxamide
N-{4-[(pyridin-4-yl)methyl]phenyl}adamantane-1-carboxamide

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

BAS 00728950 [DBID]
BIM-0011782.P001 [DBID]
CBMicro_011556 [DBID]
ZINC04798039 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 560.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.9±26.8 °C
Index of Refraction: 1.644
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 569.19
ACD/KOC (pH 5.5): 2352.77
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1753.68
ACD/KOC (pH 7.4): 7248.94
Polar Surface Area: 42 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 285.4±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-010  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  4.407
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.510E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -10.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5089
   Biowin2 (Non-Linear Model)     :   0.1188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8782  (months      )
   Biowin4 (Primary Survey Model) :   3.3126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0079
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9119
 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):  2.16E-006 Pa (1.62E-008 mm Hg)
  Log Koa (Koawin est  ): 15.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39 
       Octanol/air (Koa) model:  1.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4912 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.014E+005
      Log Koc:  5.779 

 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 = 3.330 (BCF = 2136)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.38E+009  hours   (5.748E+007 days)
    Half-Life from Model Lake : 1.505E+010  hours   (6.271E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.000223        5.64         1000       
   Water     5.21            1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  26              1.3e+004     0          
     Persistence Time: 3.82e+003 hr

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