ChemSpider 2D Image | N-[1-(Adamantan-1-yl)ethyl]-2-methylbenzamide | C20H27NO

N-[1-(Adamantan-1-yl)ethyl]-2-methylbenzamide

  • Molecular FormulaC20H27NO
  • Average mass297.435 Da
  • Monoisotopic mass297.209259 Da
  • ChemSpider ID3324315

More details:

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

Benzamide, 2-methyl-N-(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)- [ACD/Index Name]
N-[1-(Adamantan-1-yl)ethyl]-2-methylbenzamid [German] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)ethyl]-2-methylbenzamide [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)éthyl]-2-méthylbenzamide [French] [ACD/IUPAC Name]
2-methyl-N-[1-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]benzamide
438456-77-0 [RN]
AC1N3D7Y
AGN-PC-0L5ILB
AKOS003862786
MolPort-002-794-450
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13033079 [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: 445.3±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 273.4±7.8 °C
    Index of Refraction: 1.574
    Molar Refractivity: 89.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2436.13
    ACD/KOC (pH 5.5): 9242.64
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2436.13
    ACD/KOC (pH 7.4): 9242.64
    Polar Surface Area: 29 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 270.8±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.1634
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.060E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -6.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6868
   Biowin2 (Non-Linear Model)     :   0.5818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2007  (months      )
   Biowin4 (Primary Survey Model) :   3.4021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2013
   Biowin6 (MITI Non-Linear Model):   0.0457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6667
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 12.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5355 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.159E+004
      Log Koc:  4.912 

 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 = 3.710 (BCF = 5125)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.709E+004  hours   (4046 days)
    Half-Life from Model Lake : 1.059E+006  hours   (4.414E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.0325          6.49         1000       
   Water     3.54            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  46              1.3e+004     0          
     Persistence Time: 4.07e+003 hr

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