ChemSpider 2D Image | 2-Cyano-N-(4-methoxybenzyl)-2-[3-(4-methyl-1-piperazinyl)-2-quinoxalinyl]acetamide | C24H26N6O2

2-Cyano-N-(4-methoxybenzyl)-2-[3-(4-methyl-1-piperazinyl)-2-quinoxalinyl]acetamide

  • Molecular FormulaC24H26N6O2
  • Average mass430.502 Da
  • Monoisotopic mass430.211731 Da
  • ChemSpider ID573829

More details:

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

2-Cyan-N-(4-methoxybenzyl)-2-[3-(4-methyl-1-piperazinyl)-2-chinoxalinyl]acetamid [German] [ACD/IUPAC Name]
2-Cyano-N-(4-methoxybenzyl)-2-[3-(4-methyl-1-piperazinyl)-2-quinoxalinyl]acetamide [ACD/IUPAC Name]
2-Cyano-N-(4-méthoxybenzyl)-2-[3-(4-méthyl-1-pipérazinyl)-2-quinoxalinyl]acétamide [French] [ACD/IUPAC Name]
2-cyano-N-(4-methoxybenzyl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
2-Quinoxalineacetamide, α-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methyl-1-piperazinyl)- [ACD/Index Name]
2-cyano-N-[(4-methoxyphenyl)methyl]-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
381713-61-7 [RN]

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

MLS000079930 [DBID]
SMR000040905 [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: 688.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.9±3.0 kJ/mol
    Flash Point: 369.9±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 122.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.34
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 94 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 343.9±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-015  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  5.1
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.843E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -22.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7811
   Biowin2 (Non-Linear Model)     :   0.8842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5435  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8680  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2648
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0804
 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):  4.24E-010 Pa (3.18E-012 mm Hg)
  Log Koa (Koawin est  ): 25.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E+003 
       Octanol/air (Koa) model:  3.29E+012 
   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 = 184.1350 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 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    :  1.054E+005
      Log Koc:  5.023 

 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 = 1.395 (BCF = 24.82)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+021  hours   (5.284E+019 days)
    Half-Life from Model Lake : 1.383E+022  hours   (5.764E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.35e-012       1.39         1000       
   Water     9.27            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.133           3.89e+004    0          
     Persistence Time: 5.55e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement