ChemSpider 2D Image | 3,4-Diaminofurazan | C2H4N4O

3,4-Diaminofurazan

  • Molecular FormulaC2H4N4O
  • Average mass100.079 Da
  • Monoisotopic mass100.038513 Da
  • ChemSpider ID468269

More details:






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

1,2,5-Oxadiazol-3,4-diamin [German] [ACD/IUPAC Name]
1,2,5-Oxadiazole-3,4-diamine [ACD/Index Name] [ACD/IUPAC Name]
1,2,5-Oxadiazole-3,4-diamine [French] [ACD/Index Name] [ACD/IUPAC Name]
17220-38-1 [RN]
3,4-Diaminofurazan
[17220-38-1]
1,2,5-oxadiazole-3,4-diamine|3,4-Diaminofurazan
148625-35-8 [RN]
'17220-38-1
3,4-DIAMINO FURAZAN
More...

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

MFCD00138084 [DBID]
CCRIS 4693 [DBID]
EU-0033219 [DBID]
ZERO/000235 [DBID]
ZINC03882148 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 304.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 137.7±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.39
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.71
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.71
Polar Surface Area: 91 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 102.5±3.0 dyne/cm
Molar Volume: 63.2±3.0 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) =  -0.50
    Log Kow (Exper. database match) =  -0.49
       Exper. Ref:  Calvino,R et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0157  (Modified Grain method)
    Subcooled liquid VP: 0.0456 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):  3.064e+005
       log Kow used: -0.49 (expkow database)
       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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.748E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (exp database)
  Log Kaw used:  -9.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2324
   Biowin2 (Non-Linear Model)     :   0.0974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0990
   Biowin6 (MITI Non-Linear Model):   0.0565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2804
 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):  6.08 Pa (0.0456 mm Hg)
  Log Koa (Koawin est  ): 8.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E-007 
       Octanol/air (Koa) model:  8.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.78E-005 
       Mackay model           :  3.95E-005 
       Octanol/air (Koa) model:  0.00655 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0000 E-12 cm3/molecule-sec
      Half-Life =     2.674 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.351
      Log Koc:  0.639 

 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: -0.49 (expkow database)

 Volatilization from Water:
    Henry LC:  2.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.482E+007  hours   (1.034E+006 days)
    Half-Life from Model Lake : 2.707E+008  hours   (1.128E+007 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       0.00033         64.2         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

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