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Search term: MF = 'C_{26}H_{26}N_{6}O_{3}'
ChemSpider 2D Image | N-Allyl-2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-quinoxalinyl}-2-cyanoacetamide | C26H26N6O3

N-Allyl-2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-quinoxalinyl}-2-cyanoacetamide

  • Molecular FormulaC26H26N6O3
  • Average mass470.523 Da
  • Monoisotopic mass470.206635 Da
  • ChemSpider ID3052865

More details:

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

2-Quinoxalineacetamide, 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-α-cyano-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-chinoxalinyl}-2-cyanacetamid [German] [ACD/IUPAC Name]
N-Allyl-2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-quinoxalinyl}-2-cyanoacetamide [ACD/IUPAC Name]
N-Allyl-2-{3-[4-(1,3-benzodioxol-5-ylméthyl)-1-pipérazinyl]-2-quinoxalinyl}-2-cyanoacétamide [French] [ACD/IUPAC Name]
N-Allyl-2-{3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl}-2-cyanoacetamide
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide
2-{3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl}-2-cyano-N-(prop-2-en-1-yl)acetamide
381715-32-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 706.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.3±3.0 kJ/mol
    Flash Point: 381.0±32.9 °C
    Index of Refraction: 1.654
    Molar Refractivity: 130.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    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: 104 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 356.8±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-016  (Modified Grain method)
    Subcooled liquid VP: 2E-013 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):  0.5607
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1604.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -23.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8940
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3969  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8873  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1099
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9624
 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):  2.67E-011 Pa (2E-013 mm Hg)
  Log Koa (Koawin est  ): 27.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+005 
       Octanol/air (Koa) model:  8.63E+014 
   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 = 239.2369 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1.644E+005
      Log Koc:  5.216 

 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 = 2.031 (BCF = 107.5)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.142E+022  hours   (2.142E+021 days)
    Half-Life from Model Lake : 5.609E+023  hours   (2.337E+022 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       4.56e-013       1.03         1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr

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