ChemSpider 2D Image | 2-(Adamantan-1-yl)-N-(4-methylphenyl)acetamide | C19H25NO

2-(Adamantan-1-yl)-N-(4-methylphenyl)acetamide

  • Molecular FormulaC19H25NO
  • Average mass283.408 Da
  • Monoisotopic mass283.193604 Da
  • ChemSpider ID2107743

More details:

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

2-(Adamantan-1-yl)-N-(4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetamide, N-(4-methylphenyl)- [ACD/Index Name]
2-((3r,5r,7r)-adamantan-1-yl)-N-(p-tolyl)acetamide
2-(1-adamantyl)-N-(4-methylphenyl)acetamide
2-Adamantan-1-yl-N-p-tolyl-acetamide
313500-82-2 [RN]
N-(4-methylphenyl)-2-(tricyclo[3.3.1.13,7]dec-1-yl)acetamide

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

ChemDiv3_000083 [DBID]
ZINC03897141 [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: 458.9±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 280.1±5.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 85.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2069.32
    ACD/KOC (pH 5.5): 8223.60
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2069.39
    ACD/KOC (pH 7.4): 8223.88
    Polar Surface Area: 29 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 249.0±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  0.5496
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.361E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -6.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6935
   Biowin2 (Non-Linear Model)     :   0.6293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2317  (months      )
   Biowin4 (Primary Survey Model) :   3.4223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3427
   Biowin6 (MITI Non-Linear Model):   0.1068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3953
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 11.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  0.0959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  0.885 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5270 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.547E+004
      Log Koc:  4.406 

 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 = 3.308 (BCF = 2032)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.936E+004  hours   (4140 days)
    Half-Life from Model Lake : 1.084E+006  hours   (4.517E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.0394          7.23         1000       
   Water     6               1.44e+003    1000       
   Soil      65.8            2.88e+003    1000       
   Sediment  28.1            1.3e+004     0          
     Persistence Time: 3.23e+003 hr

    Click to predict properties on the Chemicalize site


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