ChemSpider 2D Image | N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-2-ethylhexanamide | C17H31NO

N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-2-ethylhexanamide

  • Molecular FormulaC17H31NO
  • Average mass265.434 Da
  • Monoisotopic mass265.240570 Da
  • ChemSpider ID2501574

More details:

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

Hexanamide, N-(1-bicyclo[2.2.1]hept-2-ylethyl)-2-ethyl- [ACD/Index Name]
N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-2-ethylhexanamid [German] [ACD/IUPAC Name]
N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-2-ethylhexanamide [ACD/IUPAC Name]
N-[1-(Bicyclo[2.2.1]hept-2-yl)éthyl]-2-éthylhexanamide [French] [ACD/IUPAC Name]
MFCD01359241
N-(bicyclo[2.2.1]hept-2-ylethyl)-2-ethylhexanamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 406.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 249.8±5.1 °C
Index of Refraction: 1.486
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1554.58
ACD/KOC (pH 5.5): 6701.24
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1554.58
ACD/KOC (pH 7.4): 6701.24
Polar Surface Area: 29 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 279.2±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-006  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  0.6434
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.305E-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:  -4.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9398
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8567  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9393  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2629
   Biowin6 (MITI Non-Linear Model):   0.1075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8777
 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):  0.00279 Pa (2.09E-005 mm Hg)
  Log Koa (Koawin est  ): 10.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.00414 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0374 
       Mackay model           :  0.0793 
       Octanol/air (Koa) model:  0.249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2311 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.581E+004
      Log Koc:  4.554 

 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 = 2180)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3787  hours   (157.8 days)
    Half-Life from Model Lake : 4.145E+004  hours   (1727 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       0.409           6.9          1000       
   Water     15              360          1000       
   Soil      56.2            720          1000       
   Sediment  28.4            3.24e+003    0          
     Persistence Time: 668 hr

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