ChemSpider 2D Image | N,N-Dimethyl-N'-(5-quinoxalinyl)-1,4-benzenediamine | C16H16N4

N,N-Dimethyl-N'-(5-quinoxalinyl)-1,4-benzenediamine

  • Molecular FormulaC16H16N4
  • Average mass264.325 Da
  • Monoisotopic mass264.137512 Da
  • ChemSpider ID726860

More details:

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

1,4-Benzenediamine, N1,N1-dimethyl-N4-5-quinoxalinyl- [ACD/Index Name]
N'-(5-Chinoxalinyl)-N,N-dimethyl-1,4-benzoldiamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-N'-(5-quinoxalinyl)-1,4-benzenediamine [ACD/IUPAC Name]
N,N-Diméthyl-N'-(5-quinoxalinyl)-1,4-benzènediamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-N'-quinoxalin-5-yl-benzene-1,4-diamine
431930-12-0 [RN]
4-N,4-N-dimethyl-1-N-quinoxalin-5-ylbenzene-1,4-diamine
AC1LH4YZ
AGN-PC-0JWPT4
AJ-292/40884842
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03359420 [DBID]
ZINC00356455 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 436.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 217.7±27.3 °C
    Index of Refraction: 1.714
    Molar Refractivity: 84.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 67.25
    ACD/KOC (pH 5.5): 517.05
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 197.85
    ACD/KOC (pH 7.4): 1521.28
    Polar Surface Area: 41 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 214.0±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-007  (Modified Grain method)
    Subcooled liquid VP: 5.13E-006 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):  24.94
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1605.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.454E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1827
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2253  (months      )
   Biowin4 (Primary Survey Model) :   3.0700  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2420
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5346
 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):  0.000684 Pa (5.13E-006 mm Hg)
  Log Koa (Koawin est  ): 13.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00439 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 352.8542 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.825 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6463
      Log Koc:  3.810 

 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 = 1.912 (BCF = 81.64)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+009  hours   (4.492E+007 days)
    Half-Life from Model Lake : 1.176E+010  hours   (4.9E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       5.16e-006       0.727        1000       
   Water     9.42            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.615           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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