ChemSpider 2D Image | N,N'-Bis(2-methylphenyl)-6-nitro-2,3-quinoxalinediamine | C22H19N5O2

N,N'-Bis(2-methylphenyl)-6-nitro-2,3-quinoxalinediamine

  • Molecular FormulaC22H19N5O2
  • Average mass385.419 Da
  • Monoisotopic mass385.153870 Da
  • ChemSpider ID4174518

More details:

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

2,3-Quinoxalinediamine, N2,N3-bis(2-methylphenyl)-6-nitro- [ACD/Index Name]
N,N'-Bis(2-methylphenyl)-6-nitro-2,3-chinoxalindiamin [German] [ACD/IUPAC Name]
N,N'-Bis(2-methylphenyl)-6-nitro-2,3-quinoxalinediamine [ACD/IUPAC Name]
N,N'-Bis(2-méthylphényl)-6-nitro-2,3-quinoxalinediamine [French] [ACD/IUPAC Name]
(2-methylphenyl){3-[(2-methylphenyl)amino]-7-nitroquinoxalin-2-yl}amine
N,N'-bis(2-methylphenyl)-6-nitroquinoxaline-2,3-diamine

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

ZINC02751409 [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: 549.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.1±30.1 °C
Index of Refraction: 1.737
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9523.37
ACD/KOC (pH 5.5): 24524.72
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9523.65
ACD/KOC (pH 7.4): 24525.48
Polar Surface Area: 96 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 286.5±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-020  (Modified Grain method)
    Subcooled liquid VP: 2.45E-017 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):  7.763
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.973E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -24.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2054
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9256  (months      )
   Biowin4 (Primary Survey Model) :   2.9364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5888
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9505
 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):  3.27E-015 Pa (2.45E-017 mm Hg)
  Log Koa (Koawin est  ): 27.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E+008 
       Octanol/air (Koa) model:  5.75E+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 = 252.9258 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 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    :  2.136E+006
      Log Koc:  6.330 

 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 = 1.716 (BCF = 52.02)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.993E+022  hours   (3.33E+021 days)
    Half-Life from Model Lake : 8.719E+023  hours   (3.633E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       6.48e-009       1.01         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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