ChemSpider 2D Image | 3-[(4-{1-[2-(4-Aminophenyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile | C20H17N7O2

3-[(4-{1-[2-(4-Aminophenyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile

  • Molecular FormulaC20H17N7O2
  • Average mass387.395 Da
  • Monoisotopic mass387.144379 Da
  • ChemSpider ID9351777

More details:

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

3-[(4-{1-[2-(4-Aminophenyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile [ACD/IUPAC Name]
3-[(4-{1-[2-(4-Aminophényl)-2-oxoéthyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile [French] [ACD/IUPAC Name]
3-[(4-{1-[2-(4-Aminophenyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propannitril [German] [ACD/IUPAC Name]
Propanenitrile, 3-[[4-[1-[2-(4-aminophenyl)-2-oxoethyl]-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]- [ACD/Index Name]
2RR
3-((4-(1-(2-(4-Aminophenyl)-2-oxoethyl)-1H-benzo[d]imidazol-2-yl)-1,2,5-oxadiazol-3-yl)amino)propanenitrile
3-[(4-{1-[2-(4-aminophenyl)-2-oxoethyl]-1,3-benzodiazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile
3-[(4-{1-[2-(4-aminophenyl)-2-oxoethyl]-1H-1,3-benzodiazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile
798577-91-0 [RN]
Avanbulin
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 771.5±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 112.3±3.0 kJ/mol
    Flash Point: 420.4±35.7 °C
    Index of Refraction: 1.731
    Molar Refractivity: 106.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 110.89
    ACD/KOC (pH 5.5): 1012.29
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 110.93
    ACD/KOC (pH 7.4): 1012.64
    Polar Surface Area: 136 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 65.3±7.0 dyne/cm
    Molar Volume: 267.3±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-015  (Modified Grain method)
    Subcooled liquid VP: 2.08E-012 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):  77.48
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6210.5 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 :   4.24E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -19.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4094
   Biowin2 (Non-Linear Model)     :   0.1076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9683  (months      )
   Biowin4 (Primary Survey Model) :   2.9846  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3524
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7969
 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):  2.77E-010 Pa (2.08E-012 mm Hg)
  Log Koa (Koawin est  ): 21.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  6.32E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.6314 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2270
      Log Koc:  3.356 

 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 = -0.269 (BCF = 0.5383)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.718E+018  hours   (1.132E+017 days)
    Half-Life from Model Lake : 2.965E+019  hours   (1.235E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       3.24e-009       1.54         1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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