ChemSpider 2D Image | PIK-75 | C16H14BrN5O4S

PIK-75

  • Molecular FormulaC16H14BrN5O4S
  • Average mass452.283 Da
  • Monoisotopic mass450.994965 Da
  • ChemSpider ID8451267
  • Double-bond stereo - Double-bond stereo


More details:






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

372196-67-3 [RN]
9058I8S63D
Benzenesulfonic acid, 2-methyl-5-nitro-, 2-[(1E)-(6-bromoimidazo[1,2-a]pyridin-3-yl)methylene]-1-methylhydrazide [ACD/Index Name]
N'-[(E)-(6-Bromimidazo[1,2-a]pyridin-3-yl)methylen]-N,2-dimethyl-5-nitrobenzolsulfonohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(6-Bromoimidazo[1,2-a]pyridin-3-yl)methylene]-N,2-dimethyl-5-nitrobenzenesulfonohydrazide [ACD/IUPAC Name]
N'-[(E)-(6-Bromoimidazo[1,2-a]pyridin-3-yl)méthylène]-N,2-diméthyl-5-nitrobenzènesulfonohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(6-bromoimidazo[1,2-a]pyridin-3-yl)methylidene]-N,2-dimethyl-5-nitrobenzenesulfonohydrazide
PIK-75
(E)-N'-((6-bromoimidazo[1,2-a]pyridin-3-yl)methylene)-N,2-dimethyl-5-nitrobenzenesulfonohydrazide
(Z)-n'-((6-bromoimidaz o1,2-apyridin-3-yl)methylene)-n,2-dimethyl-5-nitrobenzenesulfonohydrazide
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1334
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1334
      no pictogram Axon Medchem 1334
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1334
      Warning Axon Medchem 1334

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.701
Molar Refractivity: 105.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.86
ACD/KOC (pH 5.5): 1031.55
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.91
ACD/KOC (pH 7.4): 1032.01
Polar Surface Area: 121 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 64.4±7.0 dyne/cm
Molar Volume: 272.0±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-013  (Modified Grain method)
    Subcooled liquid VP: 6.22E-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):  0.4509
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47383 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.178E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -13.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1715
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8192  (months      )
   Biowin4 (Primary Survey Model) :   2.8648  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5646
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4642
 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):  8.29E-009 Pa (6.22E-011 mm Hg)
  Log Koa (Koawin est  ): 16.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  362 
       Octanol/air (Koa) model:  1.84E+004 
   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 =  29.3144 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.378 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    :  5.667E+004
      Log Koc:  4.753 

 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 = 2.108 (BCF = 128.3)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.528E+011  hours   (3.553E+010 days)
    Half-Life from Model Lake : 9.304E+012  hours   (3.877E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.000177        8.76         1000       
   Water     8.96            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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