ChemSpider 2D Image | N-(1-Benzoyl-1,2,3,4-tetrahydro-6-quinolinyl)butanamide | C20H22N2O2

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

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID818017

More details:

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

Butanamide, N-(1-benzoyl-1,2,3,4-tetrahydro-6-quinolinyl)- [ACD/Index Name]
N-(1-Benzoyl-1,2,3,4-tetrahydro-6-chinolinyl)butanamid [German] [ACD/IUPAC Name]
N-(1-Benzoyl-1,2,3,4-tétrahydro-6-quinoléinyl)butanamide [French] [ACD/IUPAC Name]
N-(1-Benzoyl-1,2,3,4-tetrahydro-6-quinolinyl)butanamide [ACD/IUPAC Name]
N-(1-Benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)butanamide
371123-79-4 [RN]
N-(1-benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)butyramide
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)butanamide
N-[1-(phenylcarbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]butanamide

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

ZINC00535324 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 560.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.5±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 294.96
    ACD/KOC (pH 5.5): 2038.98
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 295.06
    ACD/KOC (pH 7.4): 2039.71
    Polar Surface Area: 49 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 270.4±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-011  (Modified Grain method)
    Subcooled liquid VP: 8.16E-009 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):  8.562
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.131E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -8.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1971
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1550
   Biowin6 (MITI Non-Linear Model):   0.0561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2343
 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):  1.09E-006 Pa (8.16E-009 mm Hg)
  Log Koa (Koawin est  ): 12.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76 
       Octanol/air (Koa) model:  0.403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8609 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8406
      Log Koc:  3.925 

 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 = 2.027 (BCF = 106.5)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.033E+007  hours   (8.473E+005 days)
    Half-Life from Model Lake : 2.218E+008  hours   (9.243E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.048           8.6          1000       
   Water     12.4            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.991           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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