ChemSpider 2D Image | N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-3-cyclohexylpropanamide | C18H31NO

N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-3-cyclohexylpropanamide

  • Molecular FormulaC18H31NO
  • Average mass277.445 Da
  • Monoisotopic mass277.240570 Da
  • ChemSpider ID3659513

More details:

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

Cyclohexanepropanamide, N-(1-bicyclo[2.2.1]hept-2-ylethyl)- [ACD/Index Name]
N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-3-cyclohexylpropanamid [German] [ACD/IUPAC Name]
N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-3-cyclohexylpropanamide [ACD/IUPAC Name]
N-[1-(Bicyclo[2.2.1]hept-2-yl)éthyl]-3-cyclohexylpropanamide [French] [ACD/IUPAC Name]
MFCD03367376
N-(bicyclo[2.2.1]hept-2-ylethyl)-3-cyclohexylpropanamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 440.4±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 270.2±5.1 °C
Index of Refraction: 1.506
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2681.94
ACD/KOC (pH 5.5): 9901.01
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2681.95
ACD/KOC (pH 7.4): 9901.02
Polar Surface Area: 29 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 278.7±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-007  (Modified Grain method)
    Subcooled liquid VP: 5.53E-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):  0.2611
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7158 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]:  4.125E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -5.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8256
   Biowin2 (Non-Linear Model)     :   0.8532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2892
   Biowin6 (MITI Non-Linear Model):   0.0990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8476
 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):  0.000737 Pa (5.53E-006 mm Hg)
  Log Koa (Koawin est  ): 10.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00407 
       Octanol/air (Koa) model:  0.0169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  0.575 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0277 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.186E+004
      Log Koc:  4.857 

 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 = 3.630 (BCF = 4267)
       log Kow used: 5.62 (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:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.113           6.41         1000       
   Water     6.05            900          1000       
   Soil      45.5            1.8e+003     1000       
   Sediment  48.3            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

Click to predict properties on the Chemicalize site


Advertisement