ChemSpider 2D Image | 4-(1H-Benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine | C9H7N5O

4-(1H-Benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine

  • Molecular FormulaC9H7N5O
  • Average mass201.185 Da
  • Monoisotopic mass201.065063 Da
  • ChemSpider ID12978723

More details:

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

1,2,5-Oxadiazol-3-amine, 4-(1H-benzimidazol-2-yl)- [ACD/Index Name]
332026-86-5 [RN]
4-(1H-1,3-benzodiazol-2-yl)-1,2,5-oxadiazol-3-amine
4-(1H-Benzimidazol-2-yl)-1,2,5-oxadiazol-3-amin [German] [ACD/IUPAC Name]
4-(1H-Benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine [ACD/IUPAC Name]
4-(1H-Benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine [French] [ACD/IUPAC Name]
4-(1H-Benzimidazol-2-yl)-1,2,5-oxadiazol-3-ylamine
MFCD00501862 [MDL number]
3-Amine-4-(1H-benzimidazol-2-yl)-1,2,5-oxadiazole
3-amino-4-(1H-benzo[d]imidazol-2-yl)-1,2,5-oxadiazole
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 498.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 255.0±31.5 °C
    Index of Refraction: 1.754
    Molar Refractivity: 53.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 13.01
    ACD/KOC (pH 5.5): 218.29
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 13.02
    ACD/KOC (pH 7.4): 218.49
    Polar Surface Area: 94 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 90.1±3.0 dyne/cm
    Molar Volume: 131.9±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-009  (Modified Grain method)
    Subcooled liquid VP: 2.06E-007 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):  4780
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8082e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.794E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -10.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4180
   Biowin2 (Non-Linear Model)     :   0.1474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0112
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  2.75E-005 Pa (2.06E-007 mm Hg)
  Log Koa (Koawin est  ): 11.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  0.227 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.798 
       Mackay model           :  0.897 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5407 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.23
      Log Koc:  1.821 

 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 = 0.162 (BCF = 1.451)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.38E+009  hours   (9.915E+007 days)
    Half-Life from Model Lake : 2.596E+010  hours   (1.082E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.92e-005       3.86         1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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