ChemSpider 2D Image | L745870 | C18H19ClN4

L745870

  • Molecular FormulaC18H19ClN4
  • Average mass326.823 Da
  • Monoisotopic mass326.129822 Da
  • ChemSpider ID4470720

More details:






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

158985-00-3 [RN]
1H-Pyrrolo[2,3-b]pyridine, 3-[[4-(4-chlorophenyl)-1-piperazinyl]methyl]- [ACD/Index Name]
3-[[4-(4-chlorophenyl)-1-piperazinyl]methyl]-1H-Pyrrolo[2,3-b]pyridine
3-{[4-(4-Chlorophenyl)-1-piperazinyl]methyl}-1H-pyrrolo[2,3-b]pyridine [ACD/IUPAC Name]
3-{[4-(4-Chlorophényl)-1-pipérazinyl]méthyl}-1H-pyrrolo[2,3-b]pyridine [French] [ACD/IUPAC Name]
3-{[4-(4-Chlorophenyl)piperazin-1-yl]methyl}-7H-pyrrolo[2,3-b]pyridine
3-{[4-(4-Chlorphenyl)-1-piperazinyl]methyl}-1H-pyrrolo[2,3-b]pyridin [German] [ACD/IUPAC Name]
7H-pyrrolo[2,3-b]pyridine, 3-[[4-(4-chlorophenyl)-1-piperazinyl]methyl]-
L745870
1-(4-chlorophenyl)-4-({1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)piperazine
More...

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

L-745870 [DBID]
Lopac-L-131 [DBID]
NCGC00015588-01 [DBID]
NCGC00024931-01 [DBID]
nchembio873-comp43 [DBID]
Tocris-1002 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 527.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.8±30.1 °C
    Index of Refraction: 1.684
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 38.03
    ACD/KOC (pH 5.5): 283.51
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 214.25
    ACD/KOC (pH 7.4): 1597.06
    Polar Surface Area: 35 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 248.7±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) =  2.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  471.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  199.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.12E-009  (Modified Grain method)
        Subcooled liquid VP: 1.45E-007 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):  362.2
           log Kow used: 2.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5247.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.20E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.517E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.79  (KowWin est)
      Log Kaw used:  -13.883  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.673
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0010
       Biowin2 (Non-Linear Model)     :   0.0003
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7607  (months      )
       Biowin4 (Primary Survey Model) :   2.6349  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3347
       Biowin6 (MITI Non-Linear Model):   0.0009
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.9667
     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):  1.93E-005 Pa (1.45E-007 mm Hg)
      Log Koa (Koawin est  ): 16.673
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.155 
           Octanol/air (Koa) model:  1.16E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.849 
           Mackay model           :  0.925 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 360.2121 E-12 cm3/molecule-sec
          Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    21.379 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.698E+005
          Log Koc:  5.230 
    
     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 = 1.446 (BCF = 27.92)
           log Kow used: 2.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.308E+012  hours   (1.378E+011 days)
        Half-Life from Model Lake : 3.608E+013  hours   (1.503E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.25  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.14  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       1.53e-008       0.713        1000       
       Water     11.9            1.44e+003    1000       
       Soil      87.9            2.88e+003    1000       
       Sediment  0.185           1.3e+004     0          
         Persistence Time: 2.57e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement