ChemSpider 2D Image | 4-[1-(2-Propyn-1-yl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine | C12H9N5O

4-[1-(2-Propyn-1-yl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine

  • Molecular FormulaC12H9N5O
  • Average mass239.233 Da
  • Monoisotopic mass239.080704 Da
  • ChemSpider ID523856

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

1,2,5-Oxadiazol-3-amine, 4-[1-(2-propyn-1-yl)-1H-benzimidazol-2-yl]- [ACD/Index Name]
4-[1-(2-Propin-1-yl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amin [German] [ACD/IUPAC Name]
4-[1-(2-Propyn-1-yl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine [ACD/IUPAC Name]
4-[1-(2-Propyn-1-yl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine [French] [ACD/IUPAC Name]
4-[1-(prop-2-yn-1-yl)-1,3-benzodiazol-2-yl]-1,2,5-oxadiazol-3-amine
4-[1-(prop-2-yn-1-yl)-1H-1,3-benzodiazol-2-yl]-1,2,5-oxadiazol-3-amine
328243-88-5 [RN]
4-(1-Prop-2-ynyl-1H-benzoimidazol-2-yl)-furazan-3-ylamine
4-(1-prop-2-ynylbenzimidazol-2-yl)-1,2,5-oxadiazol-3-amine
4-(1-prop-2-ynylbenzimidazol-2-yl)-1,2,5-oxadiazole-3-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1438/0063775 [DBID]
BAS 00548389 [DBID]
ZINC00051485 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 480.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.6±31.5 °C
Index of Refraction: 1.723
Molar Refractivity: 66.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.89
ACD/KOC (pH 5.5): 357.38
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.89
ACD/KOC (pH 7.4): 357.42
Polar Surface Area: 83 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 167.6±7.0 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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-009  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  676.7
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16967 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 :   1.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -10.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3999
   Biowin2 (Non-Linear Model)     :   0.0915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5355  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0750
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2025
 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):  2.83E-005 Pa (2.12E-007 mm Hg)
  Log Koa (Koawin est  ): 12.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  0.279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.793 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.4747 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.723 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.4
      Log Koc:  2.600 

 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 = 0.745 (BCF = 5.561)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.556E+008  hours   (2.315E+007 days)
    Half-Life from Model Lake : 6.061E+009  hours   (2.525E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.000105        3.45         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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