ChemSpider 2D Image | N''-{(3E,4Z)-4-[(Diaminomethylene)hydrazono]-3-hexanylidene}carbonohydrazonic diamide | C8H18N8

N''-{(3E,4Z)-4-[(Diaminomethylene)hydrazono]-3-hexanylidene}carbonohydrazonic diamide

  • Molecular FormulaC8H18N8
  • Average mass226.282 Da
  • Monoisotopic mass226.165436 Da
  • ChemSpider ID4586175

  • Double-bond stereo - Double-bond stereo

More details:

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

Diamide N''-{(3E,4Z)-4-[(diaminométhylène)hydrazono]-3-hexanylidène}carbonohydrazonique [French] [ACD/IUPAC Name]
N''-{(3E,4Z)-4-[(Diaminomethylen)hydrazono]-3-hexanyliden}carbonohydrazondiamid [German] [ACD/IUPAC Name]
N''-{(3E,4Z)-4-[(Diaminomethylene)hydrazono]-3-hexanylidene}carbonohydrazonic diamide [ACD/IUPAC Name]
116173-27-4 [RN]
123475-65-0 [RN]
144443-19-6 [RN]
163800-16-6 [RN]
DEGBG
Diethylglyoxal bis(guanylhydrazone)
Hydrazinecarboximidamide, 2,2'-(1,2-diethyl-1,2-ethanediylidene)bis-
More...

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

AIDS001961 [DBID]
AIDS-001961 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 446.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.6±24.0 °C
Index of Refraction: 1.630
Molar Refractivity: 58.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.48
Polar Surface Area: 154 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 165.7±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-006  (Modified Grain method)
    Subcooled liquid VP: 3.78E-005 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):  1.12e+004
       log Kow used: 0.53 (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 :   2.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.597E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -17.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6398
   Biowin2 (Non-Linear Model)     :   0.4490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1386
   Biowin6 (MITI Non-Linear Model):   0.0427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  0.00504 Pa (3.78E-005 mm Hg)
  Log Koa (Koawin est  ): 17.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000595 
       Octanol/air (Koa) model:  9.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.021 
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.6322 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.312E+004
      Log Koc:  4.118 

 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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.022E+015  hours   (1.676E+014 days)
    Half-Life from Model Lake : 4.387E+016  hours   (1.828E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.05e-012       2.96         1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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