ChemSpider 2D Image | 2-(Adamantan-1-yl)-N-(2-methyl-2-propanyl)acetamide | C16H27NO

2-(Adamantan-1-yl)-N-(2-methyl-2-propanyl)acetamide

  • Molecular FormulaC16H27NO
  • Average mass249.392 Da
  • Monoisotopic mass249.209259 Da
  • ChemSpider ID3842422

More details:

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

2-(Adamantan-1-yl)-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetamide, N-(1,1-dimethylethyl)- [ACD/Index Name]
2-((3r,5r,7r)-adamantan-1-yl)-N-(tert-butyl)acetamide
2-(1-adamantyl)-N-tert-butylacetamide
2-(adamantan-1-yl)-N-tert-butylacetamide
313521-25-4 [RN]

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

IFLab1_000301 [DBID]
ZINC03898006 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 392.2±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 239.3±4.2 °C
    Index of Refraction: 1.515
    Molar Refractivity: 73.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 509.64
    ACD/KOC (pH 5.5): 3016.20
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 509.64
    ACD/KOC (pH 7.4): 3016.21
    Polar Surface Area: 29 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 243.8±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-006  (Modified Grain method)
    Subcooled liquid VP: 4.37E-005 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):  5.888
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -5.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4711
   Biowin2 (Non-Linear Model)     :   0.2162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1696  (months      )
   Biowin4 (Primary Survey Model) :   3.3865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4384
   Biowin6 (MITI Non-Linear Model):   0.1867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2147
 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):  0.00583 Pa (4.37E-005 mm Hg)
  Log Koa (Koawin est  ): 9.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000515 
       Octanol/air (Koa) model:  0.00119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0396 
       Octanol/air (Koa) model:  0.087 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1720 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.319E+004
      Log Koc:  4.120 

 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 = 2.552 (BCF = 356.8)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+004  hours   (460.4 days)
    Half-Life from Model Lake : 1.207E+005  hours   (5028 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.144           9.81         1000       
   Water     11              1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  5.63            1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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