ChemSpider 2D Image | N-(2-Cyanophenyl)-4-(2-methyl-4-quinolinyl)-1-piperazinecarboxamide | C22H21N5O

N-(2-Cyanophenyl)-4-(2-methyl-4-quinolinyl)-1-piperazinecarboxamide

  • Molecular FormulaC22H21N5O
  • Average mass371.435 Da
  • Monoisotopic mass371.174622 Da
  • ChemSpider ID1244071

More details:

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

1-Piperazinecarboxamide, N-(2-cyanophenyl)-4-(2-methyl-4-quinolinyl)- [ACD/Index Name]
N-(2-Cyanophényl)-4-(2-méthyl-4-quinoléinyl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N-(2-Cyanophenyl)-4-(2-methyl-4-quinolinyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(2-Cyanphenyl)-4-(2-methyl-4-chinolinyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
727675-83-4 [RN]
MFCD06013266
N-(2-cyanophenyl)[4-(2-methyl(4-quinolyl))piperazinyl]carboxamide
N-(2-cyanophenyl)-4-(2-methyl-4-quinolyl)piperazine-1-carboxamide
N-(2-cyanophenyl)-4-(2-methylquinolin-4-yl)piperazine-1-carboxamide

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

A3770/0159923 [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: 670.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 359.3±31.5 °C
    Index of Refraction: 1.697
    Molar Refractivity: 108.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.68
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.49
    Polar Surface Area: 72 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 71.7±5.0 dyne/cm
    Molar Volume: 282.1±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-013  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  1.177
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.746E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -16.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7271
   Biowin2 (Non-Linear Model)     :   0.6753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9663  (months      )
   Biowin4 (Primary Survey Model) :   2.8901  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2118
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9495
 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):  3.35E-008 Pa (2.51E-010 mm Hg)
  Log Koa (Koawin est  ): 20.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.6 
       Octanol/air (Koa) model:  5.18E+007 
   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 = 239.4565 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 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    :  9.208E+004
      Log Koc:  4.964 

 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 = 2.299 (BCF = 199)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  9E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.254E+015  hours   (5.224E+013 days)
    Half-Life from Model Lake : 1.368E+016  hours   (5.699E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       2.53e-008       1.07         1000       
   Water     8.63            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.97            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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