ChemSpider 2D Image | N-(8-Quinolinyl)-1-adamantanecarboxamide | C20H22N2O

N-(8-Quinolinyl)-1-adamantanecarboxamide

  • Molecular FormulaC20H22N2O
  • Average mass306.401 Da
  • Monoisotopic mass306.173218 Da
  • ChemSpider ID293469

More details:

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

N-(8-Chinolinyl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(8-Quinoléinyl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-(8-Quinolinyl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(Quinolin-8-yl)adamantane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-8-quinolinyl- [ACD/Index Name]
71458-47-4 [RN]
Adamantane-1-carboxylic acid quinolin-8-ylamide
adamantanyl-N-(8-quinolyl)carboxamide
N-(quinolin-8-yl)tricyclo[3.3.1.13,7]decane-1-carboxamide
N-quinolin-8-yladamantane-1-carboxamide

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

BAS 10853578 [DBID]
NSC322034 [DBID]
ZINC04434619 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.5±22.6 °C
Index of Refraction: 1.690
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 819.22
ACD/KOC (pH 5.5): 4234.79
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 820.41
ACD/KOC (pH 7.4): 4240.92
Polar Surface Area: 42 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 240.1±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-010  (Modified Grain method)
    Subcooled liquid VP: 6.87E-008 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):  0.4813
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.120E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -10.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6279
   Biowin2 (Non-Linear Model)     :   0.4075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1998
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2403
 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):  9.16E-006 Pa (6.87E-008 mm Hg)
  Log Koa (Koawin est  ): 15.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.3789 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.977E+005
      Log Koc:  5.777 

 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 = 3.239 (BCF = 1736)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.183E+009  hours   (4.931E+007 days)
    Half-Life from Model Lake : 1.291E+010  hours   (5.379E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       9.31e-005       2.51         1000       
   Water     7.53            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  22.3            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

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