ChemSpider 2D Image | 1-(2,6-Dichlorophenyl)-N,N'-di(2-pyrazinyl)methanediamine | C15H12Cl2N6

1-(2,6-Dichlorophenyl)-N,N'-di(2-pyrazinyl)methanediamine

  • Molecular FormulaC15H12Cl2N6
  • Average mass347.202 Da
  • Monoisotopic mass346.050049 Da
  • ChemSpider ID90536

More details:

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

1-(2,6-Dichlorophenyl)-N,N'-di(2-pyrazinyl)methanediamine [ACD/IUPAC Name]
1-(2,6-Dichlorophényl)-N,N'-di(2-pyrazinyl)méthanediamine [French] [ACD/IUPAC Name]
1-(2,6-Dichlorphenyl)-N,N'-di(2-pyrazinyl)methandiamin [German] [ACD/IUPAC Name]
Methanediamine, 1-(2,6-dichlorophenyl)-N,N'-di-2-pyrazinyl- [ACD/Index Name]
1-(2,6-dichlorophenyl)-n,n'-di(pyrazin-2-yl)methanediamine
2,2'-(2,6-Dichlorobenzylidenediimino)dipyrazine
93371-90-5 [RN]
Methanediamine, 1-(2,6-dichlorophenyl)-N,N'-dipyrazinyl-
Pyrazine, 2,2'-(2,6-dichlorobenzylidenediimino)di-

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

NSC357654 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 549.0±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: 285.8±30.1 °C
Index of Refraction: 1.725
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.32
ACD/KOC (pH 5.5): 866.60
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.53
ACD/KOC (pH 7.4): 868.63
Polar Surface Area: 76 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 74.9±3.0 dyne/cm
Molar Volume: 231.0±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-009  (Modified Grain method)
    Subcooled liquid VP: 2.48E-007 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):  64.01
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.905E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -13.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2501
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7488  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7994  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5596
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3499
 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):  3.31E-005 Pa (2.48E-007 mm Hg)
  Log Koa (Koawin est  ): 15.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0907 
       Octanol/air (Koa) model:  1.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.766 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.0155 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4396
      Log Koc:  3.643 

 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 = 1.106 (BCF = 12.75)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.118E+012  hours   (4.657E+010 days)
    Half-Life from Model Lake : 1.219E+013  hours   (5.081E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       1.83e-008       1.43         1000       
   Water     15.2            4.32e+003    1000       
   Soil      84.7            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 4.1e+003 hr

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