ChemSpider 2D Image | N'',N''''',N''''''''-[Benzene-1,3,5-triyltri(1E)-1-ethyl-1-ylidene]tricarbonohydrazonic diamide | C15H24N12

N'',N''''',N''''''''-[Benzene-1,3,5-triyltri(1E)-1-ethyl-1-ylidene]tricarbonohydrazonic diamide

  • Molecular FormulaC15H24N12
  • Average mass372.431 Da
  • Monoisotopic mass372.224701 Da
  • ChemSpider ID7851400

  • Double-bond stereo - Double-bond stereo

More details:

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

Carbonohydrazonic diamide, N'',N''''',N''''''''-[benzene-1,3,5-triyltri(1E)ethylidyne]tris- [ACD/Index Name]
Diamide N'',N''''',N''''''''-[benzène-1,3,5-triyltri(1E)-1-éthyl-1-ylidène]tricarbonohydrazonique [French] [ACD/IUPAC Name]
N'',N''''',N''''''''-[Benzene-1,3,5-triyltri(1E)-1-ethyl-1-ylidene]tricarbonohydrazonic diamide [ACD/IUPAC Name]
N'',N''''',N''''''''-[Benzol-1,3,5-triyltri(1E)-1-ethyl-1-yliden]tricarbonohydrazondiamid [German] [ACD/IUPAC Name]
1,3,5-Tbtgh
1,3,5-triacetylbenzene tris(guanylhydrazone)
87555-28-0 [RN]
Hydrazinecarboximidamide, 2,2',2''-(1,3,5-benzenetriyltriethylidyne)tris-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 709.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 382.8±35.7 °C
Index of Refraction: 1.710
Molar Refractivity: 98.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 12
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.70
ACD/LogD (pH 5.5): -4.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 230 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 66.0±7.0 dyne/cm
Molar Volume: 251.8±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-012  (Modified Grain method)
    Subcooled liquid VP: 9.46E-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):  666.8
       log Kow used: 0.97 (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
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.351E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -27.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5702
   Biowin2 (Non-Linear Model)     :   0.0928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3700
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3111
 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):  1.26E-007 Pa (9.46E-010 mm Hg)
  Log Koa (Koawin est  ): 28.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.8 
       Octanol/air (Koa) model:  5.38E+015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.3525 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 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    :  3.76E+006
      Log Koc:  6.575 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+026  hours   (4.527E+024 days)
    Half-Life from Model Lake : 1.185E+027  hours   (4.938E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.02e-019       1.74         1000       
   Water     41              900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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