ChemSpider 2D Image | 2-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-[4-(4-nitrophenyl)-1-piperazinyl]quinoxaline | C23H23N7O2

2-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-[4-(4-nitrophenyl)-1-piperazinyl]quinoxaline

  • Molecular FormulaC23H23N7O2
  • Average mass429.474 Da
  • Monoisotopic mass429.191315 Da
  • ChemSpider ID2247509

More details:

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

2-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-[4-(4-nitrophenyl)-1-piperazinyl]chinoxalin [German] [ACD/IUPAC Name]
2-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-[4-(4-nitrophenyl)-1-piperazinyl]quinoxaline [ACD/IUPAC Name]
2-(3,5-Diméthyl-1H-pyrazol-1-yl)-3-[4-(4-nitrophényl)-1-pipérazinyl]quinoxaline [French] [ACD/IUPAC Name]
Quinoxaline, 2-(3,5-dimethyl-1H-pyrazol-1-yl)-3-[4-(4-nitrophenyl)-1-piperazinyl]- [ACD/Index Name]
2-(3,5-dimethyl-1H-pyrazol-1-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]quinoxaline

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

Density: 1.4±0.1 g/cm3
Boiling Point: 670.1±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: 359.1±31.5 °C
Index of Refraction: 1.717
Molar Refractivity: 122.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1449.61
ACD/KOC (pH 5.5): 6330.37
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1484.75
ACD/KOC (pH 7.4): 6483.79
Polar Surface Area: 96 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 310.1±7.0 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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-022  (Modified Grain method)
    Subcooled liquid VP: 1.05E-018 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):  17.34
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -27.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2414
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5885  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5136  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5117
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8338
 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):  1.4E-016 Pa (1.05E-018 mm Hg)
  Log Koa (Koawin est  ): 29.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+010 
       Octanol/air (Koa) model:  1.51E+017 
   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 = 267.7328 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.764 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    :  4.534E+005
      Log Koc:  5.656 

 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 = 1.155 (BCF = 14.28)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.191E+026  hours   (4.962E+024 days)
    Half-Life from Model Lake : 1.299E+027  hours   (5.413E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       7.65e-011       0.959        1000       
   Water     13.8            4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.36e+003 hr

Click to predict properties on the Chemicalize site


Advertisement