ChemSpider 2D Image | N-({5-[(3E)-3-(4,6-Difluoro-2H-benzimidazol-2-ylidene)-2,3-dihydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl}methyl)ethanamine | C23H20F2N6

N-({5-[(3E)-3-(4,6-Difluoro-2H-benzimidazol-2-ylidene)-2,3-dihydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl}methyl)ethanamine

  • Molecular FormulaC23H20F2N6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5294025
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Pyridinemethanamine, 5-[(3E)-3-(4,6-difluoro-2H-benzimidazol-2-ylidene)-2,3-dihydro-1H-indazol-5-yl]-N-ethyl-4-methyl- [ACD/Index Name]
N-({5-[(3E)-3-(4,6-Difluor-2H-benzimidazol-2-yliden)-2,3-dihydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl}methyl)ethanamin [German] [ACD/IUPAC Name]
N-({5-[(3E)-3-(4,6-Difluoro-2H-benzimidazol-2-ylidene)-2,3-dihydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl}methyl)ethanamine [ACD/IUPAC Name]
N-({5-[(3E)-3-(4,6-Difluoro-2H-benzimidazol-2-ylidène)-2,3-dihydro-1H-indazol-5-yl]-4-méthyl-3-pyridinyl}méthyl)éthanamine [French] [ACD/IUPAC Name]
(E)-N-((5-(3-(4,6-difluoro-2H-benzo[d]imidazol-2-ylidene)-2,3-dihydro-1H-indazol-5-yl)-4-methylpyridin-3-yl)methyl)ethanamine
837364-57-5 [RN]
N-((5-((19E)-3-(4,6-DIFLUORO-2H-BENZO[D]IMIDAZOL-2-YLIDENE)-2,3-DIHYDRO-1H-INDAZOL-5-YL)-4-METHYLPYRIDIN-3-YL)METHYL)ETHANAMINE

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

AG-024322 [DBID]
AG-24322 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-012  (Modified Grain method)
    Subcooled liquid VP: 3.73E-010 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):  0.04507
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  201.54 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.796E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -13.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6023
   Biowin2 (Non-Linear Model)     :   0.0529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0099  (months      )
   Biowin4 (Primary Survey Model) :   3.2000  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7821
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5976
 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):  4.97E-008 Pa (3.73E-010 mm Hg)
  Log Koa (Koawin est  ): 18.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.3 
       Octanol/air (Koa) model:  1.04E+006 
   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 =  83.5106 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.229600 E-17 cm3/molecule-sec
      Half-Life =     0.514 Days (at 7E11 mol/cm3)
      Half-Life =     12.336 Hrs
   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    :  2.978E+007
      Log Koc:  7.474 

 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 = 3.553 (BCF = 3576)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.271E+011  hours   (2.613E+010 days)
    Half-Life from Model Lake : 6.841E+012  hours   (2.85E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       2.36e-005       2.46         1000       
   Water     3.97            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  35.3            1.3e+004     0          
     Persistence Time: 4.33e+003 hr




                    

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