ChemSpider 2D Image | 3-Methyl-4-nitro-1,2,5-oxadiazole | C3H3N3O3

3-Methyl-4-nitro-1,2,5-oxadiazole

  • Molecular FormulaC3H3N3O3
  • Average mass129.074 Da
  • Monoisotopic mass129.017441 Da
  • ChemSpider ID1174311

More details:

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

1,2,5-Oxadiazole, 3-methyl-4-nitro- [ACD/Index Name]
3-Methyl-4-nitro-1,2,5-oxadiazol [German] [ACD/IUPAC Name]
3-Methyl-4-nitro-1,2,5-oxadiazole [ACD/IUPAC Name]
3-Méthyl-4-nitro-1,2,5-oxadiazole [French] [ACD/IUPAC Name]
"FURAZAN, METHYLNITRO"
1,2,5-Oxadiazole, 3-methyl-4-nitro- (9CI)
1,2,5-Oxadiazole,3-methyl-4-nitro-
3-Methyl-4-nitro-1,2,5-oxadiazole|3-Methyl-4-nitrofurazan
3-Methyl-4-nitrofurazan
3-Methyl-4-nitro-furazan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/008163 [DBID]
ZINC01295932 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 218.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 85.7±25.1 °C
Index of Refraction: 1.513
Molar Refractivity: 26.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.29
ACD/KOC (pH 5.5): 63.04
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.29
ACD/KOC (pH 7.4): 63.04
Polar Surface Area: 85 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 86.8±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) =  0.54
    Log Kow (Exper. database match) =  0.97
       Exper. Ref:  Calvino,R et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0956  (Modified Grain method)
    Subcooled liquid VP: 0.195 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):  5608
       log Kow used: 0.97 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5386e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.895E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (exp database)
  Log Kaw used:  -4.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4357
   Biowin2 (Non-Linear Model)     :   0.3196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1820
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2502
 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):  26 Pa (0.195 mm Hg)
  Log Koa (Koawin est  ): 5.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  6.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-006 
       Mackay model           :  9.23E-006 
       Octanol/air (Koa) model:  5.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1360 E-12 cm3/molecule-sec
      Half-Life =     2.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.54
      Log Koc:  1.268 

 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: 0.97 (expkow database)

 Volatilization from Water:
    Henry LC:  8.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      808.4  hours   (33.68 days)
    Half-Life from Model Lake :       8914  hours   (371.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.31            62.1         1000       
   Water     47.5            900          1000       
   Soil      50              1.8e+003     1000       
   Sediment  0.0998          8.1e+003     0          
     Persistence Time: 656 hr

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