ChemSpider 2D Image | 5-Chloro-2-{(2E)-2-[phenyl(2-pyridinyl)methylene]hydrazino}pyridine | C17H13ClN4


  • Molecular FormulaC17H13ClN4
  • Average mass308.765 Da
  • Monoisotopic mass308.082886 Da
  • ChemSpider ID5011685
  • Double-bond stereo - Double-bond stereo

More details:

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

5-Chlor-2-{(2E)-2-[phenyl(2-pyridinyl)methylen]hydrazino}pyridin [German] [ACD/IUPAC Name]
5-Chloro-2-{(2E)-2-[phenyl(2-pyridinyl)methylene]hydrazino}pyridine [ACD/IUPAC Name]
5-Chloro-2-{(2E)-2-[phényl(2-pyridinyl)méthylène]hydrazino}pyridine [French] [ACD/IUPAC Name]
Methanone, phenyl-2-pyridinyl-, 2-(5-chloro-2-pyridinyl)hydrazone, (E)- [ACD/Index Name]
(E,E)-2-(5-chloro-2-pyridinyl)hydrazone phenyl-2-pyridinyl-methanone
199596-05-9 [RN]
JIB 04
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2160
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2160
      no pictogram Axon Medchem 2160
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2160
      Warning Axon Medchem 2160
    • Bio Activity:

      JIB-04 is a pan-selective Jumonji histone demethylase inihibitor with IC50 of 230, 340, 855, 445, 435, 1100, and 290 nM for JARID1A, JMJD2E, JMJD3, JMJD2A, JMJD2B, JMJD2C, and JMJD2D, respectively. MedChem Express

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

Density: 1.2±0.1 g/cm3
Boiling Point: 472.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.8±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 90.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 699.66
ACD/KOC (pH 5.5): 3772.91
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 706.82
ACD/KOC (pH 7.4): 3811.54
Polar Surface Area: 50 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 248.9±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.43E-006 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):  5.702
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.028E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -11.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2371
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9039  (months      )
   Biowin4 (Primary Survey Model) :   3.2043  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1687
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7890
 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):  0.000191 Pa (1.43E-006 mm Hg)
  Log Koa (Koawin est  ): 15.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.362 
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4743 E-12 cm3/molecule-sec
      Half-Life =     1.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.009E+005
      Log Koc:  5.603 

 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 = 2.259 (BCF = 181.5)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.444E+010  hours   (1.018E+009 days)
    Half-Life from Model Lake : 2.666E+011  hours   (1.111E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       3.45e-007       34.3         1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr


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