ChemSpider 2D Image | N-(4-Methylphenyl)-1-adamantanecarboxamide | C18H23NO

N-(4-Methylphenyl)-1-adamantanecarboxamide

  • Molecular FormulaC18H23NO
  • Average mass269.381 Da
  • Monoisotopic mass269.177979 Da
  • ChemSpider ID2081528

More details:

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

N-(4-Methylphenyl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(4-Méthylphényl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-(4-Methylphenyl)adamantane-1-carboxamide
N1-(4-methylphenyl)-1-adamantanecarboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-(4-methylphenyl)- [ACD/Index Name]
146136-05-2 [RN]
Adamantane-1-carboxylic acid p-tolylamide
MFCD00194229
N-(4-methylphenyl)tricyclo[3.3.1.13,7]decane-1-carboxamide
More...

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

ChemDiv3_000307 [DBID]
ZINC03897309 [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: 446.8±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 271.9±5.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 80.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1091.62
    ACD/KOC (pH 5.5): 5202.92
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1091.66
    ACD/KOC (pH 7.4): 5203.09
    Polar Surface Area: 29 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 229.1±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-008  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  1.736
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -6.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7002
   Biowin2 (Non-Linear Model)     :   0.6745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3350
   Biowin6 (MITI Non-Linear Model):   0.1045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4212
 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):  0.000371 Pa (2.78E-006 mm Hg)
  Log Koa (Koawin est  ): 11.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00809 
       Octanol/air (Koa) model:  0.0412 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  0.767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8675 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.427E+004
      Log Koc:  4.154 

 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 = 2.930 (BCF = 850.6)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+005  hours   (5353 days)
    Half-Life from Model Lake : 1.402E+006  hours   (5.84E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.0494          5.85         1000       
   Water     10.5            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  12.6            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement