ChemSpider 2D Image | 1-Ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-benzimidazol-2-yl]urea | C22H18FN7O

1-Ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-benzimidazol-2-yl]urea

  • Molecular FormulaC22H18FN7O
  • Average mass415.423 Da
  • Monoisotopic mass415.155701 Da
  • ChemSpider ID9670151

More details:






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

1-Ethyl-3-[4-(3-fluor-2-pyridinyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-benzimidazol-2-yl]harnstoff [German] [ACD/IUPAC Name]
1-Ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-benzimidazol-2-yl]urea [ACD/IUPAC Name]
1-Éthyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-benzimidazol-2-yl]urée [French] [ACD/IUPAC Name]
Urea, N-ethyl-N'-[4-(3-fluoro-2-pyridinyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-benzimidazol-2-yl]- [ACD/Index Name]

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: 1.748
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 147.02
ACD/KOC (pH 5.5): 1222.19
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 149.14
ACD/KOC (pH 7.4): 1239.86
Polar Surface Area: 111 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 73.9±3.0 dyne/cm
Molar Volume: 287.2±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  752.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-018  (Modified Grain method)
    Subcooled liquid VP: 6.56E-015 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):  0.483
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.054 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 :   7.74E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.592E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -23.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4148
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6600  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2431  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4161
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5647
 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):  8.75E-013 Pa (6.56E-015 mm Hg)
  Log Koa (Koawin est  ): 26.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E+006 
       Octanol/air (Koa) model:  8.51E+013 
   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 = 205.3278 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 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    :  4.474E+006
      Log Koc:  6.651 

 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 = 1.641 (BCF = 43.73)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.542E+022  hours   (6.424E+020 days)
    Half-Life from Model Lake : 1.682E+023  hours   (7.008E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       5.99e-011       1.25         1000       
   Water     6.59            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.206           3.89e+004    0          
     Persistence Time: 6.61e+003 hr




                    

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