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ChemSpider 2D Image | 4-Nitro-1,2,5-oxadiazol-3-amine | C2H2N4O3

4-Nitro-1,2,5-oxadiazol-3-amine

  • Molecular FormulaC2H2N4O3
  • Average mass130.062 Da
  • Monoisotopic mass130.012695 Da
  • ChemSpider ID472859

More details:






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

1,2,5-Oxadiazol-3-amine, 4-nitro- [ACD/Index Name]
4-Nitro-1,2,5-oxadiazol-3-amin [German] [ACD/IUPAC Name]
4-Nitro-1,2,5-oxadiazol-3-amine [ACD/IUPAC Name]
4-Nitro-1,2,5-oxadiazol-3-amine [French] [ACD/IUPAC Name]
[66328-69-6]
1,2,5-Oxadiazol-3-amine, 4-nitro- (9CI)
3-Amino-4-nitro-1,2,5-oxadiazol
3-Amino-4-nitrofurazan
3-Amino-4-nitrofurazane
4-AMINO-5-NITROFURAZANE
More...

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

BAS 01964616 [DBID]
EU-0018754 [DBID]
MFCD00186405 [DBID]
ZERO/001231 [DBID]
ZINC04087601 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 337.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 158.1±28.7 °C
Index of Refraction: 1.618
Molar Refractivity: 25.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 44.61
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 44.61
Polar Surface Area: 111 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 101.2±3.0 dyne/cm
Molar Volume: 72.8±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00433  (Modified Grain method)
    Subcooled liquid VP: 0.0165 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):  4.288e+004
       log Kow used: -0.07 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -7.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1468
   Biowin2 (Non-Linear Model)     :   0.0372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0201
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3442
 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):  2.2 Pa (0.0165 mm Hg)
  Log Koa (Koawin est  ): 7.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  1.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-005 
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  0.00155 

 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): 7.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.098
      Log Koc:  0.491 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.529E+006  hours   (1.054E+005 days)
    Half-Life from Model Lake : 2.759E+007  hours   (1.15E+006 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       0.00367         64.2         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr




                    

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