ChemSpider 2D Image | N-(Adamantan-2-yl)cyclohexanecarboxamide | C17H27NO

N-(Adamantan-2-yl)cyclohexanecarboxamide

  • Molecular FormulaC17H27NO
  • Average mass261.402 Da
  • Monoisotopic mass261.209259 Da
  • ChemSpider ID779124

More details:






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

Cyclohexanecarboxamide, N-tricyclo[3.3.1.13,7]dec-2-yl- [ACD/Index Name]
N-(Adamantan-2-yl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(Adamantan-2-yl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(Adamantan-2-yl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
325820-49-3 [RN]
Cyclohexanecarboxylic acid adamantan-2-ylamide
N-(2-adamantyl)cyclohexanecarboxamide
N-(tricyclo[3.3.1.13,7]dec-2-yl)cyclohexanecarboxamide
N-2-adamantylcyclohexanecarboxamide

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

Enamine_000701 [DBID]
ZINC00466755 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 442.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 269.1±4.5 °C
Index of Refraction: 1.543
Molar Refractivity: 76.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 636.00
ACD/KOC (pH 5.5): 3534.41
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 636.00
ACD/KOC (pH 7.4): 3534.41
Polar Surface Area: 29 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 41.6±5.0 dyne/cm
Molar Volume: 241.9±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-007  (Modified Grain method)
    Subcooled liquid VP: 7.74E-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):  2.388
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.848E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -5.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8332
   Biowin2 (Non-Linear Model)     :   0.8795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3330
   Biowin6 (MITI Non-Linear Model):   0.0727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6952
 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):  0.00103 Pa (7.74E-006 mm Hg)
  Log Koa (Koawin est  ): 10.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00291 
       Octanol/air (Koa) model:  0.00488 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.095 
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  0.281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.4404 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8539
      Log Koc:  3.931 

 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 = 2.845 (BCF = 700.5)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.932E+004  hours   (805 days)
    Half-Life from Model Lake : 2.109E+005  hours   (8788 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.114           4.72         1000       
   Water     13              900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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