ChemSpider 2D Image | furazan | C2H2N2O


  • Molecular FormulaC2H2N2O
  • Average mass70.050 Da
  • Monoisotopic mass70.016716 Da
  • ChemSpider ID60840

More details:

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

1,2,5-Oxadiazol [German] [ACD/IUPAC Name]
1,2,5-Oxadiazole [ACD/Index Name] [ACD/IUPAC Name]
1,2,5-Oxadiazole [French] [ACD/Index Name] [ACD/IUPAC Name]
288-37-9 [RN]
フラザン [Japanese]

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

NSC111891 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      629 (estimated with error: 89) NIST Spectra mainlib_90621
    • Retention Index (Normal Alkane):

      646 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 288379; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 64.6±23.0 °C at 760 mmHg
Vapour Pressure: 175.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.4±3.0 kJ/mol
Flash Point: -0.4±16.6 °C
Index of Refraction: 1.416
Molar Refractivity: 14.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.25
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.52
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.52
Polar Surface Area: 39 Å2
Polarizability: 5.8±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 58.7±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) =  0.72
    Log Kow (Exper. database match) =  0.16
       Exper. Ref:  Calvino,R et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  82.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  77.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.881e+004
       log Kow used: 0.16 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.961e+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 :   1.89E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.239E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (exp database)
  Log Kaw used:  -2.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7142
   Biowin2 (Non-Linear Model)     :   0.8823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0444  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5202
   Biowin6 (MITI Non-Linear Model):   0.6778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.99E+003 Pa (74.9 mm Hg)
  Log Koa (Koawin est  ): 2.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-010 
       Octanol/air (Koa) model:  4.59E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.09E-008 
       Mackay model           :  2.4E-008 
       Octanol/air (Koa) model:  3.67E-009 

 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): 1.74E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.724
      Log Koc:  0.988 

 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: 0.16 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000189 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.447  hours
    Half-Life from Model Lake :      107.8  hours   (4.491 days)

 Removal In Wastewater Treatment:
    Total removal:              10.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.63  percent
    Total to Air:                8.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.6            64.2         1000       
   Water     48.3            360          1000       
   Soil      37              720          1000       
   Sediment  0.0895          3.24e+003    0          
     Persistence Time: 208 hr


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