ChemSpider 2D Image | Diminazene | C14H15N7

Diminazene

  • Molecular FormulaC14H15N7
  • Average mass281.316 Da
  • Monoisotopic mass281.138885 Da
  • ChemSpider ID2264

More details:






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

Diminazene [Wiki]
4,4'-(1E)-Triaz-1-ene-1,3-diyldibenzenecarboximidamide
4,4'-[(3E)-1-Triazen-1,3-diyl]dibenzolcarboximidamid [German] [ACD/IUPAC Name]
4,4'-[(3E)-1-Triazene-1,3-diyl]dibenzenecarboximidamide [ACD/IUPAC Name]
4,4'-[(3E)-1-Triazène-1,3-diyl]dibenzènecarboximidamide [French] [ACD/IUPAC Name]
536-71-0 [RN]
Benzenecarboximidamide, 4,4'-(1-triazene-1,3-diyl)bis-
Benzenecarboximidamide, 4,4'-[(3E)-1-triazene-1,3-diyl]bis- [ACD/Index Name]
(berenil)4-((1E)-3-{4-[(E)-amino(imino)methyl]phenyl}triaz-1-enyl)benzenecarboximidamide(berenil)
1,3-TRIS-(4'AMIDINOPHENYL)TRIAZINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS000225 [DBID]
AIDS-000225 [DBID]
NSC114835 (ACETURATE) [DBID]
NSC357775 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 463.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 234.0±31.5 °C
Index of Refraction: 1.707
Molar Refractivity: 78.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.64
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 64.5±7.0 dyne/cm
Molar Volume: 202.2±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-010  (Modified Grain method)
    Subcooled liquid VP: 1.99E-008 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):  824.2
       log Kow used: 1.50 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.67e+004 mg/L (20 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4891.2 mg/L
    Wat Sol (Exper. database match) =  66700.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.398E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -16.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6136
   Biowin2 (Non-Linear Model)     :   0.2717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0590
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  2.65E-006 Pa (1.99E-008 mm Hg)
  Log Koa (Koawin est  ): 18.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  2.66E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.8776 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8291
      Log Koc:  3.919 

 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 = 1.000 (BCF = 10)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.377E+015  hours   (5.739E+013 days)
    Half-Life from Model Lake : 1.502E+016  hours   (6.26E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       5.26e-010       2.7          1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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