ChemSpider 2D Image | N-(Adamantan-1-yl)-2-ethylhexanamide | C18H31NO

N-(Adamantan-1-yl)-2-ethylhexanamide

  • Molecular FormulaC18H31NO
  • Average mass277.445 Da
  • Monoisotopic mass277.240570 Da
  • ChemSpider ID2205687

More details:

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

Hexanamide, 2-ethyl-N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
N-(Adamantan-1-yl)-2-ethylhexanamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-ethylhexanamide [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-éthylhexanamide [French] [ACD/IUPAC Name]
2-Ethyl-hexanoic acid adamantan-1-ylamide
2-ethyl-N-(tricyclo[3.3.1.13,7]dec-1-yl)hexanamide
52944-13-5 [RN]
AC1MG92O
AGN-PC-0KMT41
AKOS003298087
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12515414 [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: 424.5±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 260.9±4.5 °C
    Index of Refraction: 1.513
    Molar Refractivity: 83.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3348.52
    ACD/KOC (pH 5.5): 11606.02
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3348.52
    ACD/KOC (pH 7.4): 11606.04
    Polar Surface Area: 29 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 37.7±5.0 dyne/cm
    Molar Volume: 276.1±5.0 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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-007  (Modified Grain method)
    Subcooled liquid VP: 9.32E-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):  0.551
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.087E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -5.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7501
   Biowin2 (Non-Linear Model)     :   0.8677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7685  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3845
   Biowin6 (MITI Non-Linear Model):   0.1807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2065
 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):  0.00124 Pa (9.32E-006 mm Hg)
  Log Koa (Koawin est  ): 10.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  0.00705 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0802 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0292 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.303E+004
      Log Koc:  4.115 

 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 = 3.338 (BCF = 2176)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6591  hours   (274.6 days)
    Half-Life from Model Lake : 7.204E+004  hours   (3002 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.146           6.75         1000       
   Water     9.02            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  34.4            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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