ChemSpider 2D Image | 1-Ethyl-3-[6-(5-fluoro-3-pyridinyl)-4-(2-pyrimidinyl)-1H-benzimidazol-2-yl]urea | C19H16FN7O

1-Ethyl-3-[6-(5-fluoro-3-pyridinyl)-4-(2-pyrimidinyl)-1H-benzimidazol-2-yl]urea

  • Molecular FormulaC19H16FN7O
  • Average mass377.375 Da
  • Monoisotopic mass377.140045 Da
  • ChemSpider ID9669384

More details:

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

1-Ethyl-3-[5-(5-Fluoropyridin-3-Yl)-7-(Pyrimidin-2-Yl)-1h-Benzimidazol-2-Yl]urea
1-Ethyl-3-[6-(5-fluor-3-pyridinyl)-4-(2-pyrimidinyl)-1H-benzimidazol-2-yl]harnstoff [German] [ACD/IUPAC Name]
1-Ethyl-3-[6-(5-fluoro-3-pyridinyl)-4-(2-pyrimidinyl)-1H-benzimidazol-2-yl]urea [ACD/IUPAC Name]
1-Éthyl-3-[6-(5-fluoro-3-pyridinyl)-4-(2-pyrimidinyl)-1H-benzimidazol-2-yl]urée [French] [ACD/IUPAC Name]
Urea, N-ethyl-N'-[6-(5-fluoro-3-pyridinyl)-4-(2-pyrimidinyl)-1H-benzimidazol-2-yl]- [ACD/Index Name]

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

883 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 102.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.33
ACD/KOC (pH 5.5): 239.34
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 15.89
ACD/KOC (pH 7.4): 248.16
Polar Surface Area: 108 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 69.1±3.0 dyne/cm
Molar Volume: 268.0±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-016  (Modified Grain method)
    Subcooled liquid VP: 7.86E-013 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):  90.91
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.234 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 :   1.95E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.326E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -20.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3967
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7441  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3111
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6601
 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):  1.05E-010 Pa (7.86E-013 mm Hg)
  Log Koa (Koawin est  ): 22.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E+004 
       Octanol/air (Koa) model:  2.74E+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 = 206.2014 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 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    :  7.891E+004
      Log Koc:  4.897 

 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 = 0.803 (BCF = 6.352)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.833E+018  hours   (2.43E+017 days)
    Half-Life from Model Lake : 6.363E+019  hours   (2.651E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       2.28e-009       1.24         1000       
   Water     24.7            4.32e+003    1000       
   Soil      75.2            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.88e+003 hr

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