ChemSpider 2D Image | 2-(Adamantan-1-yl)-N-(4-ethoxyphenyl)acetamide | C20H27NO2

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

  • Molecular FormulaC20H27NO2
  • Average mass313.434 Da
  • Monoisotopic mass313.204193 Da
  • ChemSpider ID2108085

More details:






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

2-(Adamantan-1-yl)-N-(4-ethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(4-ethoxyphenyl)acetamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(4-éthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetamide, N-(4-ethoxyphenyl)- [ACD/Index Name]
2-((3r,5r,7r)-adamantan-1-yl)-N-(4-ethoxyphenyl)acetamide
2-(1-adamantyl)-N-(4-ethoxyphenyl)acetamide
296276-37-4 [RN]

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

EU-0001306 [DBID]
ZINC04031798 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 495.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.4±24.0 °C
    Index of Refraction: 1.588
    Molar Refractivity: 92.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.63
    ACD/BCF (pH 5.5): 1927.11
    ACD/KOC (pH 5.5): 7814.91
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1927.27
    ACD/KOC (pH 7.4): 7815.53
    Polar Surface Area: 38 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 273.3±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):  454.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  191.45  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.73E-009  (Modified Grain method)
        Subcooled liquid VP: 3.75E-007 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):  0.35
           log Kow used: 5.23 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.1021 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.06E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.930E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.23  (KowWin est)
      Log Kaw used:  -7.540  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.770
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7565
       Biowin2 (Non-Linear Model)     :   0.8550
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1821  (months      )
       Biowin4 (Primary Survey Model) :   3.5246  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4569
       Biowin6 (MITI Non-Linear Model):   0.1786
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8990
     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):  5E-005 Pa (3.75E-007 mm Hg)
      Log Koa (Koawin est  ): 12.770
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.06 
           Octanol/air (Koa) model:  1.45 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.684 
           Mackay model           :  0.828 
           Octanol/air (Koa) model:  0.991 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  37.5927 E-12 cm3/molecule-sec
          Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.414 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.065E+004
          Log Koc:  4.315 
    
     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 = 3.327 (BCF = 2123)
           log Kow used: 5.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.468E+006  hours   (6.118E+004 days)
        Half-Life from Model Lake : 1.602E+007  hours   (6.674E+005 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       0.00912         6.83         1000       
       Water     5.36            1.44e+003    1000       
       Soil      67.9            2.88e+003    1000       
       Sediment  26.8            1.3e+004     0          
         Persistence Time: 3.67e+003 hr
    
    
    
    
                        

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