ChemSpider 2D Image | 2-(Adamantan-1-yl)-N-(2-ethyl-6-methylphenyl)acetamide | C21H29NO

2-(Adamantan-1-yl)-N-(2-ethyl-6-methylphenyl)acetamide

  • Molecular FormulaC21H29NO
  • Average mass311.461 Da
  • Monoisotopic mass311.224915 Da
  • ChemSpider ID2231718

More details:

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

2-(Adamantan-1-yl)-N-(2-ethyl-6-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(2-ethyl-6-methylphenyl)acetamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(2-éthyl-6-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetamide, N-(2-ethyl-6-methylphenyl)- [ACD/Index Name]
2-(1-adamantyl)-N-(2-ethyl-6-methylphenyl)acetamide
2-Adamantan-1-yl-N-(2-ethyl-6-methyl-phenyl)-acetamide
708286-57-1 [RN]
N-(2-ethyl-6-methylphenyl)-2-(tricyclo[3.3.1.13,7]dec-1-yl)acetamide

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

ZINC05063883 [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: 464.9±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 285.9±7.8 °C
    Index of Refraction: 1.589
    Molar Refractivity: 95.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.95
    ACD/LogD (pH 5.5): 5.24
    ACD/BCF (pH 5.5): 5612.39
    ACD/KOC (pH 5.5): 16796.13
    ACD/LogD (pH 7.4): 5.24
    ACD/BCF (pH 7.4): 5613.44
    ACD/KOC (pH 7.4): 16799.25
    Polar Surface Area: 29 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 281.8±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-009  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  0.4465
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.379E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -6.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7348
   Biowin2 (Non-Linear Model)     :   0.6700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0948  (months      )
   Biowin4 (Primary Survey Model) :   3.3133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1957
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5012
 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):  5.13E-005 Pa (3.85E-007 mm Hg)
  Log Koa (Koawin est  ): 11.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0584 
       Octanol/air (Koa) model:  0.0546 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.679 
       Mackay model           :  0.824 
       Octanol/air (Koa) model:  0.814 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9513 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.306E+004
      Log Koc:  4.919 

 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 = 3.242 (BCF = 1746)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.126E+004  hours   (2969 days)
    Half-Life from Model Lake : 7.776E+005  hours   (3.24E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0647          6.42         1000       
   Water     6.97            1.44e+003    1000       
   Soil      65.4            2.88e+003    1000       
   Sediment  27.6            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement