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ChemSpider 2D Image | 1-(4-Bromobenzyl)-3-[1-(1H-imidazol-1-yl)ethyl]-2-methyl-1H-indole | C21H20BrN3

1-(4-Bromobenzyl)-3-[1-(1H-imidazol-1-yl)ethyl]-2-methyl-1H-indole

  • Molecular FormulaC21H20BrN3
  • Average mass394.308 Da
  • Monoisotopic mass393.084045 Da
  • ChemSpider ID439668

More details:

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

1-(4-Brombenzyl)-3-[1-(1H-imidazol-1-yl)ethyl]-2-methyl-1H-indol [German] [ACD/IUPAC Name]
1-(4-Bromobenzyl)-3-[1-(1H-imidazol-1-yl)ethyl]-2-methyl-1H-indole [ACD/IUPAC Name]
1-(4-Bromobenzyl)-3-[1-(1H-imidazol-1-yl)éthyl]-2-méthyl-1H-indole [French] [ACD/IUPAC Name]
1H-Indole, 1-[(4-bromophenyl)methyl]-3-[1-(1H-imidazol-1-yl)ethyl]-2-methyl- [ACD/Index Name]
3-(1-(1H-imidazol-1-yl)ethyl)-1-(4-bromobenzyl)-2-methyl-1H-indole
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL452789/

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

AIDS165640 [DBID]
AIDS-165640 [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: 585.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 307.6±30.1 °C
Index of Refraction: 1.651
Molar Refractivity: 107.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 125.35
ACD/KOC (pH 5.5): 430.08
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2539.20
ACD/KOC (pH 7.4): 8712.28
Polar Surface Area: 23 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 293.6±7.0 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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-011  (Modified Grain method)
    Subcooled liquid VP: 7E-009 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):  0.009607
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016448 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.830E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -7.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5042
   Biowin2 (Non-Linear Model)     :   0.0243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1169  (months      )
   Biowin4 (Primary Survey Model) :   3.0568  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2274
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6392
 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):  9.33E-007 Pa (7E-009 mm Hg)
  Log Koa (Koawin est  ): 13.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  17.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.6727 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.311E+006
      Log Koc:  6.118 

 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 = 4.294 (BCF = 1.967e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+006  hours   (4.527E+004 days)
    Half-Life from Model Lake : 1.185E+007  hours   (4.939E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.0108          1.07         1000       
   Water     1.95            1.44e+003    1000       
   Soil      33.3            2.88e+003    1000       
   Sediment  64.8            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

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