ChemSpider 2D Image | 4-(Adamantan-2-yl)-N-hexyl-2-quinolinecarboxamide | C26H34N2O

4-(Adamantan-2-yl)-N-hexyl-2-quinolinecarboxamide

  • Molecular FormulaC26H34N2O
  • Average mass390.561 Da
  • Monoisotopic mass390.267120 Da
  • ChemSpider ID4437993

More details:






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

2-Quinolinecarboxamide, N-hexyl-4-tricyclo[3.3.1.13,7]dec-2-yl- [ACD/Index Name]
4-(Adamantan-2-yl)-N-hexyl-2-chinolincarboxamid [German] [ACD/IUPAC Name]
4-(Adamantan-2-yl)-N-hexyl-2-quinoléinecarboxamide [French] [ACD/IUPAC Name]
4-(Adamantan-2-yl)-N-hexyl-2-quinolinecarboxamide [ACD/IUPAC Name]
2-Quinolinecarboxamide, N-hexyl-4-tricyclo[3.3.1.13,7]dec-2-yl-

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

AIDS224715 [DBID]
AIDS-224715 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 574.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.4±26.8 °C
Index of Refraction: 1.590
Molar Refractivity: 119.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 96248.65
ACD/KOC (pH 5.5): 128422.93
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 96287.02
ACD/KOC (pH 7.4): 128474.13
Polar Surface Area: 42 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 353.9±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) =  8.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-012  (Modified Grain method)
    Subcooled liquid VP: 9.86E-010 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):  0.000486
       log Kow used: 8.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.009231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.076E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.03  (KowWin est)
  Log Kaw used:  -9.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9349
   Biowin2 (Non-Linear Model)     :   0.9292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5053  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1041
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9999
 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):  1.31E-007 Pa (9.86E-010 mm Hg)
  Log Koa (Koawin est  ): 17.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.8 
       Octanol/air (Koa) model:  2.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3555 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.289E+006
      Log Koc:  6.863 

 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 = 3.399 (BCF = 2505)
       log Kow used: 8.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.733E+008  hours   (1.555E+007 days)
    Half-Life from Model Lake : 4.072E+009  hours   (1.697E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0118          4.9          1000       
   Water     1.66            900          1000       
   Soil      38.2            1.8e+003     1000       
   Sediment  60.1            8.1e+003     0          
     Persistence Time: 3.88e+003 hr




                    

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