ChemSpider 2D Image | Mitoguazone | C5H12N8

Mitoguazone

  • Molecular FormulaC5H12N8
  • Average mass184.202 Da
  • Monoisotopic mass184.118484 Da
  • ChemSpider ID4508218
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(2E,2'E)-2,2'-(1E,2E)-Propane-1,2-diylidenedihydrazinecarboximidamide
(2E,2'E)-2,2'-[(1E,2E)-1,2-Propandiyliden]dihydrazincarboximidamid [German] [ACD/IUPAC Name]
(2E,2'E)-2,2'-[(1E,2E)-1,2-Propanediylidene]dihydrazinecarboximidamide [ACD/IUPAC Name]
(2E,2'E)-2,2'-[(1E,2E)-1,2-Propanediylidène]dihydrazinecarboximidamide [French] [ACD/IUPAC Name]
1,1'-[(Methylethanediylidene)dinitrilo]diguanidine
2,2'-(1-Methyl-1,2-ethanediylidene)bis[hydrazinecarboximidamide]
2453
459-86-9 [RN]
Hydrazinecarboximidamide, 2,2'-[(1E,2E)-1-methyl-1,2-ethanediylidene]bis-, (2E,2'E)- [ACD/Index Name]
Methylglyoxal bis(guanylhydrazone)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DRG 0223 [DBID]
OD5Q0L447W [DBID]
AI3-60317 [DBID]
AIDS026035 [DBID]
AIDS-026035 [DBID]
BRN 1912590 [DBID]
DRG-0223 [DBID]
NSC 69432 [DBID]
NSC-30609 [DBID]
NSC32946 [DBID]
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  • Miscellaneous
    • Chemical Class:

      A hydrazone obtained by formal condensation of the two carbonyl groups of methylglyoxal with the primary amino groups of two molecules of aminoguanidine. ChEBI CHEBI:43996

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

Density: 1.6±0.1 g/cm3
Boiling Point: 436.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.8±24.0 °C
Index of Refraction: 1.692
Molar Refractivity: 45.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.27
ACD/LogD (pH 5.5): -2.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.42
Polar Surface Area: 154 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 74.8±7.0 dyne/cm
Molar Volume: 118.2±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) =  -1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000216 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):  1e+006
       log Kow used: -1.61 (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 :   9.36E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.974E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.61  (KowWin est)
  Log Kaw used:  -17.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6599
   Biowin2 (Non-Linear Model)     :   0.5970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7921  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1139
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5907
 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):  0.0288 Pa (0.000216 mm Hg)
  Log Koa (Koawin est  ): 15.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  1.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00375 
       Mackay model           :  0.00826 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5535 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2126
      Log Koc:  3.327 

 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: -1.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.49E+015  hours   (3.537E+014 days)
    Half-Life from Model Lake : 9.262E+016  hours   (3.859E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.21e-012       2.97         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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