ChemSpider 2D Image | 6-Bromo-2-methyl-N'-[(E)-1-naphthylmethylene]imidazo[1,2-a]pyridine-3-carbohydrazide | C20H15BrN4O

6-Bromo-2-methyl-N'-[(E)-1-naphthylmethylene]imidazo[1,2-a]pyridine-3-carbohydrazide

  • Molecular FormulaC20H15BrN4O
  • Average mass407.263 Da
  • Monoisotopic mass406.042908 Da
  • ChemSpider ID4658150
  • Double-bond stereo - Double-bond stereo


More details:






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

6-Brom-2-methyl-N'-[(E)-1-naphthylmethylen]imidazo[1,2-a]pyridin-3-carbohydrazid [German] [ACD/IUPAC Name]
6-Bromo-2-methyl-N'-[(E)-1-naphthylmethylene]imidazo[1,2-a]pyridine-3-carbohydrazide [ACD/IUPAC Name]
6-Bromo-2-méthyl-N'-[(E)-1-naphtylméthylène]imidazo[1,2-a]pyridine-3-carbohydrazide [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine-3-carboxylic acid, 6-bromo-2-methyl-, 2-[(1E)-1-naphthalenylmethylene]hydrazide [ACD/Index Name]
331426-54-1 [RN]
6-bromo-2-methyl-N-[(E)-naphthalen-1-ylmethylideneamino]imidazo[1,2-a]pyridine-3-carboxamide
YDOHRYHKDCMCRJ-SSDVNMTOSA-N

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

AG-690/10352002 [DBID]
BAS 00402179 [DBID]
ZINC04469931 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.699
Molar Refractivity: 105.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 570.27
ACD/KOC (pH 5.5): 3244.20
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 576.40
ACD/KOC (pH 7.4): 3279.02
Polar Surface Area: 59 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 274.3±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-014  (Modified Grain method)
    Subcooled liquid VP: 2.11E-011 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):  0.008364
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.813E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -14.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4980
   Biowin2 (Non-Linear Model)     :   0.0203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0883  (months      )
   Biowin4 (Primary Survey Model) :   3.0381  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2188
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4569
 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):  2.81E-009 Pa (2.11E-011 mm Hg)
  Log Koa (Koawin est  ): 19.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+003 
       Octanol/air (Koa) model:  1.01E+007 
   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 =  75.7780 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.694 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    :  1.495E+005
      Log Koc:  5.175 

 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 = 3.275 (BCF = 1883)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.372E+013  hours   (5.718E+011 days)
    Half-Life from Model Lake : 1.497E+014  hours   (6.238E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       2.5e-005        3.39         1000       
   Water     5.5             1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  23.7            1.3e+004     0          
     Persistence Time: 3.71e+003 hr




                    

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