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ChemSpider 2D Image | 4-pyridinecarboxaldehyde 2-benzothiazolylhydrazone | C13H10N4S

4-pyridinecarboxaldehyde 2-benzothiazolylhydrazone

  • Molecular FormulaC13H10N4S
  • Average mass254.310 Da
  • Monoisotopic mass254.062622 Da
  • ChemSpider ID4941402
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(2E)-2-(4-Pyridinylmethylen)hydrazino]-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-[(2E)-2-(4-Pyridinylmethylene)hydrazino]-1,3-benzothiazole [ACD/IUPAC Name]
2-[(2E)-2-(4-Pyridinylméthylène)hydrazino]-1,3-benzothiazole [French] [ACD/IUPAC Name]
2-[(2E)-2-(Pyridin-4-ylmethylene)hydrazino]-1,3-benzothiazole
4-pyridinecarboxaldehyde 2-benzothiazolylhydrazone
4-Pyridinecarboxaldehyde, 2-(2-benzothiazolyl)hydrazone [ACD/Index Name]
4-Pyridinecarboxaldehyde, 2-benzothiazolylhydrazone
(E)-2-(2-(Pyridin-4-ylmethylene)hydrazinyl)benzo[d]thiazole
4-Pyridincarboxaldehyd-2-benzothiazolylhydrazon
51287-67-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC151904 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 441.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.8±26.5 °C
Index of Refraction: 1.719
Molar Refractivity: 74.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.07
ACD/KOC (pH 5.5): 959.49
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.80
ACD/KOC (pH 7.4): 984.63
Polar Surface Area: 78 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 189.7±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-007  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  6047
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5394.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -11.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4719
   Biowin2 (Non-Linear Model)     :   0.0962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0219
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7468
 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):  0.000699 Pa (5.24E-006 mm Hg)
  Log Koa (Koawin est  ): 14.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00429 
       Octanol/air (Koa) model:  24.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.9611 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.614E+004
      Log Koc:  4.664 

 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 = 0.985 (BCF = 9.653)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.496E+010  hours   (1.04E+009 days)
    Half-Life from Model Lake : 2.723E+011  hours   (1.135E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       4.03e-007       1.65         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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