ChemSpider 2D Image | N-(1-Benzoyl-2,6-dimethyl-1,2,3,4-tetrahydro-4-quinolinyl)hexanamide | C24H30N2O2

N-(1-Benzoyl-2,6-dimethyl-1,2,3,4-tetrahydro-4-quinolinyl)hexanamide

  • Molecular FormulaC24H30N2O2
  • Average mass378.507 Da
  • Monoisotopic mass378.230713 Da
  • ChemSpider ID2648050

More details:






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

Hexanamide, N-(1-benzoyl-1,2,3,4-tetrahydro-2,6-dimethyl-4-quinolinyl)- [ACD/Index Name]
N-(1-Benzoyl-2,6-dimethyl-1,2,3,4-tetrahydro-4-chinolinyl)hexanamid [German] [ACD/IUPAC Name]
N-(1-Benzoyl-2,6-diméthyl-1,2,3,4-tétrahydro-4-quinoléinyl)hexanamide [French] [ACD/IUPAC Name]
N-(1-Benzoyl-2,6-dimethyl-1,2,3,4-tetrahydro-4-quinolinyl)hexanamide [ACD/IUPAC Name]
N-(1-Benzoyl-2,6-dimethyl-1,2,3,4-tetrahydroquinolin-4-yl)hexanamide
372156-31-5 [RN]
C24H30N2O2
N-(1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl)hexanamide
N-[2,6-dimethyl-1-(phenylcarbonyl)-1,2,3,4-tetrahydroquinolin-4-yl]hexanamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 577.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 303.0±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 112.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5592.59
ACD/KOC (pH 5.5): 16754.49
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5592.70
ACD/KOC (pH 7.4): 16754.82
Polar Surface Area: 49 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 335.2±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-012  (Modified Grain method)
    Subcooled liquid VP: 7.83E-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):  0.3438
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.244E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -8.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2788
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9179  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1674
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6371
 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):  1.04E-007 Pa (7.83E-010 mm Hg)
  Log Koa (Koawin est  ): 13.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.7 
       Octanol/air (Koa) model:  9.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9482 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.336 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    :  5.872E+004
      Log Koc:  4.769 

 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 = 2.981 (BCF = 956.3)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.928E+007  hours   (1.22E+006 days)
    Half-Life from Model Lake : 3.194E+008  hours   (1.331E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0983          4.67         1000       
   Water     11.8            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  16.6            8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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