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ChemSpider 2D Image | 6-(4,5-Dihydro-1H-imidazol-2-yl)-2-{5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-thienyl}-1H-benzimidazole | C23H20N6S

6-(4,5-Dihydro-1H-imidazol-2-yl)-2-{5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-thienyl}-1H-benzimidazole

  • Molecular FormulaC23H20N6S
  • Average mass412.510 Da
  • Monoisotopic mass412.147003 Da
  • ChemSpider ID4573155

More details:






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

1H-Benzimidazole, 6-(4,5-dihydro-1H-imidazol-2-yl)-2-[5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-thienyl]- [ACD/Index Name]
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-{5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-thienyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-{5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-thienyl}-1H-benzimidazole [ACD/IUPAC Name]
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-{5-[4-(4,5-dihydro-1H-imidazol-2-yl)phényl]-2-thiényl}-1H-benzimidazole [French] [ACD/IUPAC Name]
6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE
DB819

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

Density: 1.5±0.1 g/cm3
Boiling Point: 687.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 369.5±34.3 °C
Index of Refraction: 1.820
Molar Refractivity: 119.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 66.0±7.0 dyne/cm
Molar Volume: 274.3±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  788.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-019  (Modified Grain method)
    Subcooled liquid VP: 6.88E-016 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):  0.05171
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -17.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5512
   Biowin2 (Non-Linear Model)     :   0.0547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3622
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5028
 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):  9.17E-014 Pa (6.88E-016 mm Hg)
  Log Koa (Koawin est  ): 23.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E+007 
       Octanol/air (Koa) model:  3.09E+010 
   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 = 222.2380 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 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    :  1.116E+007
      Log Koc:  7.048 

 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 = 3.533 (BCF = 3412)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.934E+016  hours   (8.057E+014 days)
    Half-Life from Model Lake : 2.109E+017  hours   (8.789E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.00118         1.16         1000       
   Water     5.52            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  35.3            8.1e+003     0          
     Persistence Time: 2.7e+003 hr




                    

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