ChemSpider 2D Image | N-(1-Acetyl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)-N-phenyl-2-(4-phenyl-1-piperazinyl)acetamide | C30H34N4O2

N-(1-Acetyl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)-N-phenyl-2-(4-phenyl-1-piperazinyl)acetamide

  • Molecular FormulaC30H34N4O2
  • Average mass482.617 Da
  • Monoisotopic mass482.268188 Da
  • ChemSpider ID11757185

More details:

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

1-Piperazineacetamide, N-(1-acetyl-1,2,3,4-tetrahydro-2-methyl-4-quinolinyl)-N,4-diphenyl- [ACD/Index Name]
N-(1-Acetyl-2-methyl-1,2,3,4-tetrahydro-4-chinolinyl)-N-phenyl-2-(4-phenyl-1-piperazinyl)acetamid [German] [ACD/IUPAC Name]
N-(1-Acétyl-2-méthyl-1,2,3,4-tétrahydro-4-quinoléinyl)-N-phényl-2-(4-phényl-1-pipérazinyl)acétamide [French] [ACD/IUPAC Name]
N-(1-Acetyl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)-N-phenyl-2-(4-phenyl-1-piperazinyl)acetamide [ACD/IUPAC Name]
N-(1-Acetyl-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenyl-2-(4-phenylpiperazin-1-yl)acetamide
908553-95-7 [RN]
N-(1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-phenyl-2-(4-phenylpiperazin-1-yl)acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 675.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 287.1±23.9 °C
Index of Refraction: 1.623
Molar Refractivity: 142.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 114.80
ACD/KOC (pH 5.5): 708.03
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 425.42
ACD/KOC (pH 7.4): 2623.83
Polar Surface Area: 47 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 404.5±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-014  (Modified Grain method)
    Subcooled liquid VP: 6.67E-012 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):  0.7582
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6138 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.046E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -13.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7837
   Biowin2 (Non-Linear Model)     :   0.6660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5586  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9961  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3735
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0097
 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):  8.89E-010 Pa (6.67E-012 mm Hg)
  Log Koa (Koawin est  ): 16.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E+003 
       Octanol/air (Koa) model:  1.23E+004 
   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 = 310.4129 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.809 Min
   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    :  4.707E+006
      Log Koc:  6.673 

 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 = 2.083 (BCF = 121)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.464E+011  hours   (2.693E+010 days)
    Half-Life from Model Lake : 7.051E+012  hours   (2.938E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.000836        0.827        1000       
   Water     4.82            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.713           3.89e+004    0          
     Persistence Time: 7.19e+003 hr

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