ChemSpider 2D Image | NS-2664 | C20H14N4O

NS-2664

  • Molecular FormulaC20H14N4O
  • Average mass326.351 Da
  • Monoisotopic mass326.116760 Da
  • ChemSpider ID8016018

More details:






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

1H-Benzimidazole, 5-(3-furanyl)-1-[3-(1H-imidazol-1-yl)phenyl]- [ACD/Index Name]
5-(3-Furyl)-1-[3-(1H-imidazol-1-yl)phenyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
5-(3-Furyl)-1-[3-(1H-imidazol-1-yl)phenyl]-1H-benzimidazole [ACD/IUPAC Name]
5-(3-Furyl)-1-[3-(1H-imidazol-1-yl)phényl]-1H-benzimidazole [French] [ACD/IUPAC Name]
NS-2664 [Wiki]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 599.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.5±32.9 °C
Index of Refraction: 1.709
Molar Refractivity: 97.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 147.07
ACD/KOC (pH 5.5): 1069.90
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 244.53
ACD/KOC (pH 7.4): 1778.84
Polar Surface Area: 49 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 249.4±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-009 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):  3.551
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.779E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -13.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5922
   Biowin2 (Non-Linear Model)     :   0.1644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1437
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4999
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 17.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  2.11E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.7836 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.893E+005
      Log Koc:  5.277 

 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 = 2.351 (BCF = 224.2)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.084E+012  hours   (1.702E+011 days)
    Half-Life from Model Lake : 4.455E+013  hours   (1.856E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       1.89e-006       1.47         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.36            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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