ChemSpider 2D Image | N,N'-Diphenyl-2,3-quinoxalinediamine | C20H16N4

N,N'-Diphenyl-2,3-quinoxalinediamine

  • Molecular FormulaC20H16N4
  • Average mass312.368 Da
  • Monoisotopic mass312.137512 Da
  • ChemSpider ID411024

More details:

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

2,3-Quinoxalinediamine, N2,N3-diphenyl- [ACD/Index Name]
N,N'-Diphenyl-2,3-chinoxalindiamin [German] [ACD/IUPAC Name]
N,N'-Diphenyl-2,3-quinoxalinediamine [ACD/IUPAC Name]
N,N'-Diphényl-2,3-quinoxalinediamine [French] [ACD/IUPAC Name]
N,N'-Diphenylquinoxaline-2,3-diamine
2,3-bis(phenylamino)quinoxaline
2,3-QUINOXALINEDIAMINE, N,N'-DIPHENYL-
25980-24-9 [RN]
2-N,3-N-diphenylquinoxaline-2,3-diamine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4463097/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS057096 [DBID]
AIDS-057096 [DBID]
ZINC00500281 [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: 480.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 244.1±28.7 °C
Index of Refraction: 1.754
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2828.40
ACD/KOC (pH 5.5): 10284.92
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2828.57
ACD/KOC (pH 7.4): 10285.52
Polar Surface Area: 50 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 242.1±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 8.78E-008 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):  0.6453
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.325E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -12.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3875
   Biowin2 (Non-Linear Model)     :   0.1621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1901  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4175
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6192
 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):  1.17E-005 Pa (8.78E-008 mm Hg)
  Log Koa (Koawin est  ): 17.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  4.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.0000 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.253 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.582E+005
      Log Koc:  5.199 

 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 = 3.093 (BCF = 1239)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.581E+010  hours   (3.992E+009 days)
    Half-Life from Model Lake : 1.045E+012  hours   (4.355E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       9.75e-007       0.642        1000       
   Water     8.47            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  16.6            8.1e+003     0          
     Persistence Time: 2.19e+003 hr

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