ChemSpider 2D Image | 3-Amino-N-[(E)-amino({amino[(4-methylphenyl)amino]methylene}amino)methylene]-2-pyrazinecarboxamide | C14H16N8O

3-Amino-N-[(E)-amino({amino[(4-methylphenyl)amino]methylene}amino)methylene]-2-pyrazinecarboxamide

  • Molecular FormulaC14H16N8O
  • Average mass312.330 Da
  • Monoisotopic mass312.144714 Da
  • ChemSpider ID2035353

More details:

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

2-Pyrazinecarboxamide, 3-amino-N-[(1E)-amino[[amino[(4-methylphenyl)amino]methylene]amino]methylene]- [ACD/Index Name]
3-Amino-N-[(E)-amino({amino[(4-methylphenyl)amino]methylen}amino)methylen]-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3-Amino-N-[(E)-amino({amino[(4-methylphenyl)amino]methylene}amino)methylene]-2-pyrazinecarboxamide [ACD/IUPAC Name]
3-Amino-N-[(E)-amino({amino[(4-méthylphényl)amino]méthylène}amino)méthylène]-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
3-amino-N-(N-(N-(p-tolyl)carbamimidoyl)carbamimidoyl)pyrazine-2-carboxamide
3-amino-N-[amino-[[amino-(4-methylanilino)methylidene]amino]methylidene]pyrazine-2-carboxamide
3-AMINO-N-[N-[N-(4-METHYLPHENYL)CARBAMIMIDOYL]CARBAMIMIDOYL]PYRAZINE-2-CARBOXAMIDE
681469-87-4 [RN]
AC1MBPBH
AGN-PC-0KKJVJ
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 594.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.3±32.9 °C
    Index of Refraction: 1.722
    Molar Refractivity: 83.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 7
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 4.31
    ACD/KOC (pH 5.5): 99.03
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.32
    ACD/KOC (pH 7.4): 99.15
    Polar Surface Area: 158 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 66.7±7.0 dyne/cm
    Molar Volume: 211.3±7.0 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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-011  (Modified Grain method)
    Subcooled liquid VP: 7.25E-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):  5397
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.165E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -24.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1860
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1642  (months      )
   Biowin4 (Primary Survey Model) :   3.1118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4417
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6639
 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):  9.67E-007 Pa (7.25E-009 mm Hg)
  Log Koa (Koawin est  ): 24.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1 
       Octanol/air (Koa) model:  1.08E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0038 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.15E+004
      Log Koc:  4.332 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.695E+022  hours   (3.623E+021 days)
    Half-Life from Model Lake : 9.486E+023  hours   (3.952E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.46e-017       2.42         1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0952          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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