ChemSpider 2D Image | 4,5-Dimethyl-2-{[3-(4-methyl-1-piperazinyl)-2-quinoxalinyl]amino}-3-thiophenecarbonitrile | C20H22N6S

4,5-Dimethyl-2-{[3-(4-methyl-1-piperazinyl)-2-quinoxalinyl]amino}-3-thiophenecarbonitrile

  • Molecular FormulaC20H22N6S
  • Average mass378.494 Da
  • Monoisotopic mass378.162659 Da
  • ChemSpider ID1494894

More details:

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

3-Thiophenecarbonitrile, 4,5-dimethyl-2-[[3-(4-methyl-1-piperazinyl)-2-quinoxalinyl]amino]- [ACD/Index Name]
4,5-Dimethyl-2-{[3-(4-methyl-1-piperazinyl)-2-chinoxalinyl]amino}-3-thiophencarbonitril [German] [ACD/IUPAC Name]
4,5-Dimethyl-2-{[3-(4-methyl-1-piperazinyl)-2-quinoxalinyl]amino}-3-thiophenecarbonitrile [ACD/IUPAC Name]
4,5-Diméthyl-2-{[3-(4-méthyl-1-pipérazinyl)-2-quinoxalinyl]amino}-3-thiophènecarbonitrile [French] [ACD/IUPAC Name]
4,5-dimethyl-2-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]amino]thiophene-3-carbonitrile
4,5-Dimethyl-2-[3-(4-methyl-piperazin-1-yl)-quinoxalin-2-ylamino]-thiophene-3-carbonitrile
4,5-dimethyl-2-{[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]amino}thiophene-3-carbonitrile
497230-75-8 [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: 543.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.7±30.1 °C
Index of Refraction: 1.696
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 92.49
ACD/KOC (pH 5.5): 555.45
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 462.27
ACD/KOC (pH 7.4): 2776.06
Polar Surface Area: 96 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 74.2±5.0 dyne/cm
Molar Volume: 283.6±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.14E-009 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):  4
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1383.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.544E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -16.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3394
   Biowin2 (Non-Linear Model)     :   0.0511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4861  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4150  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4745
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2763
 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):  2.85E-007 Pa (2.14E-009 mm Hg)
  Log Koa (Koawin est  ): 20.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  9.2E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 510.2729 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.092 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.047E+004
      Log Koc:  4.484 

 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 = 2.690 (BCF = 489.5)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.945E+014  hours   (2.894E+013 days)
    Half-Life from Model Lake : 7.577E+015  hours   (3.157E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       1.69e-009       0.503        1000       
   Water     3.68            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.38            3.89e+004    0          
     Persistence Time: 8.47e+003 hr

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