ChemSpider 2D Image | 1-Ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(3-pyridinyl)-1H-benzimidazol-2-yl]urea | C20H17FN6O

1-Ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(3-pyridinyl)-1H-benzimidazol-2-yl]urea

  • Molecular FormulaC20H17FN6O
  • Average mass376.387 Da
  • Monoisotopic mass376.144775 Da
  • ChemSpider ID9821253

More details:






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

1-Ethyl-3-[4-(3-fluor-2-pyridinyl)-6-(3-pyridinyl)-1H-benzimidazol-2-yl]harnstoff [German] [ACD/IUPAC Name]
1-Ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(3-pyridinyl)-1H-benzimidazol-2-yl]urea [ACD/IUPAC Name]
1-Éthyl-3-[4-(3-fluoro-2-pyridinyl)-6-(3-pyridinyl)-1H-benzimidazol-2-yl]urée [French] [ACD/IUPAC Name]
1-ethyl-3-[7-(3-fluoropyridin-2-yl)-5-(pyridin-3-yl)-1H-benzimidazol-2-yl]urea
Urea, N-ethyl-N'-[7-(3-fluoro-2-pyridinyl)-5-(3-pyridinyl)-1H-benzimidazol-2-yl]- [ACD/Index Name]
1-ethyl-3-(7-(3-fluoropyridin-2-yl)-5-(pyridin-3-yl)-1H-benzo[d]imidazol-2-yl)urea
Benzimidazole urea analogue, 15
VRT-752586

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.686
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 66.93
ACD/KOC (pH 5.5): 686.00
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 66.56
ACD/KOC (pH 7.4): 682.17
Polar Surface Area: 96 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 274.7±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-015  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  16.85
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.816 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.498E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -19.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5508
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5321  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3335
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2058
 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):  1.47E-010 Pa (1.1E-012 mm Hg)
  Log Koa (Koawin est  ): 22.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+004 
       Octanol/air (Koa) model:  8.41E+009 
   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 = 205.9706 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 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    :  7.431E+005
      Log Koc:  5.871 

 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 = 1.468 (BCF = 29.4)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.412E+018  hours   (1.005E+017 days)
    Half-Life from Model Lake : 2.631E+019  hours   (1.096E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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-009       1.25         1000       
   Water     8.25            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  0.149           3.89e+004    0          
     Persistence Time: 5.91e+003 hr




                    

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