ChemSpider 2D Image | N-{2-Methyl-1-[4-(2-methyl-2-propanyl)benzoyl]-1,2,3,4-tetrahydro-4-quinolinyl}-N-phenylacetamide | C29H32N2O2

N-{2-Methyl-1-[4-(2-methyl-2-propanyl)benzoyl]-1,2,3,4-tetrahydro-4-quinolinyl}-N-phenylacetamide

  • Molecular FormulaC29H32N2O2
  • Average mass440.577 Da
  • Monoisotopic mass440.246368 Da
  • ChemSpider ID2112655

More details:

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

Acetamide, N-[1-[4-(1,1-dimethylethyl)benzoyl]-1,2,3,4-tetrahydro-2-methyl-4-quinolinyl]-N-phenyl- [ACD/Index Name]
N-{2-Methyl-1-[4-(2-methyl-2-propanyl)benzoyl]-1,2,3,4-tetrahydro-4-chinolinyl}-N-phenylacetamid [German] [ACD/IUPAC Name]
N-{2-Méthyl-1-[4-(2-méthyl-2-propanyl)benzoyl]-1,2,3,4-tétrahydro-4-quinoléinyl}-N-phénylacétamide [French] [ACD/IUPAC Name]
N-{2-Methyl-1-[4-(2-methyl-2-propanyl)benzoyl]-1,2,3,4-tetrahydro-4-quinolinyl}-N-phenylacetamide [ACD/IUPAC Name]
N-[1-(4-tert-butylbenzoyl)-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl]-N-phenylacetamide

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

BAS 00225055 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 231.3±22.5 °C
Index of Refraction: 1.603
Molar Refractivity: 133.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6870.54
ACD/KOC (pH 5.5): 19413.70
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6870.58
ACD/KOC (pH 7.4): 19413.81
Polar Surface Area: 41 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 388.1±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-013  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.019
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.502E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -8.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9023
   Biowin2 (Non-Linear Model)     :   0.9012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9270  (months      )
   Biowin4 (Primary Survey Model) :   3.4744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1464
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1016
 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):  3.09E-008 Pa (2.32E-010 mm Hg)
  Log Koa (Koawin est  ): 14.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97 
       Octanol/air (Koa) model:  25.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0252 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.401E+005
      Log Koc:  5.924 

 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 = 3.767 (BCF = 5842)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.139E+006  hours   (3.391E+005 days)
    Half-Life from Model Lake : 8.879E+007  hours   (3.699E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.0488          4.84         1000       
   Water     3.61            1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  52.8            1.3e+004     0          
     Persistence Time: 3.68e+003 hr

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