ChemSpider 2D Image | 3,3'-{carbonimidoylbis[(1E)hydrazin-2-yl-1-ylidene(E)methylylidene]}dibenzenecarboximidamide | C17H19N9

3,3'-{carbonimidoylbis[(1E)hydrazin-2-yl-1-ylidene(E)methylylidene]}dibenzenecarboximidamide

  • Molecular FormulaC17H19N9
  • Average mass349.393 Da
  • Monoisotopic mass349.176331 Da
  • ChemSpider ID7851239

  • Double-bond stereo - Double-bond stereo

More details:

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

3,3'-{carbonimidoylbis[(1E)hydrazin-2-yl-1-ylidene(E)methylylidene]}dibenzenecarboximidamide
3-{(E)-[(2E)-{Amino[(2E)-2-(3-carbamimidoylbenzyliden)hydrazino]methylen}hydrazono]methyl}benzolcarboximidamid [German] [ACD/IUPAC Name]
3-{(E)-[(2E)-{Amino[(2E)-2-(3-carbamimidoylbenzylidene)hydrazino]methylene}hydrazono]methyl}benzenecarboximidamide [ACD/IUPAC Name]
3-{(E)-[(2E)-{Amino[(2E)-2-(3-carbamimidoylbenzylidène)hydrazino]méthylène}hydrazono]méthyl}benzènecarboximidamide [French] [ACD/IUPAC Name]
carbonimidic dihydrazide, N'',N'''-bis[(1E)-[3-(aminoiminomethyl)phenyl]methylene]- [ACD/Index Name]
Hydrazinecarbohydrazonamide, N'-[(1E)-[3-[(Z)-aminoiminomethyl]phenyl]methylene]-2-[[3-[(Z)-aminoiminomethyl]phenyl]methylene]-, (2E)- [ACD/Index Name]
3-((E)-{[(Z)-((2E)-2-{3-[(E)-amino(imino)methyl]benzylidene}hydrazino)(imino)methyl]hydrazono}methyl)benzenecarboximidamide
CGP-40215

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

Density: 1.4±0.1 g/cm3
Boiling Point: 608.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 321.9±34.3 °C
Index of Refraction: 1.702
Molar Refractivity: 97.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.95
ACD/LogD (pH 5.5): -2.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 65.2±7.0 dyne/cm
Molar Volume: 251.9±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-012  (Modified Grain method)
    Subcooled liquid VP: 8.25E-010 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):  5650
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58396 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.141E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -21.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5812
   Biowin2 (Non-Linear Model)     :   0.1242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2811
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1388
 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):  1.1E-007 Pa (8.25E-010 mm Hg)
  Log Koa (Koawin est  ): 21.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.3 
       Octanol/air (Koa) model:  5.35E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.2631 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.594E+006
      Log Koc:  6.748 

 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: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.686E+019  hours   (3.619E+018 days)
    Half-Life from Model Lake : 9.475E+020  hours   (3.948E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       3.02e-013       1.71         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 983 hr

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