ChemSpider 2D Image | (6E)-6-{[2-(2-Pyridinyl)hydrazino]methylene}-2,4-cyclohexadiene-1-thione | C12H11N3S

(6E)-6-{[2-(2-Pyridinyl)hydrazino]methylene}-2,4-cyclohexadiene-1-thione

  • Molecular FormulaC12H11N3S
  • Average mass229.301 Da
  • Monoisotopic mass229.067368 Da
  • ChemSpider ID4589278
  • Double-bond stereo - Double-bond stereo


More details:






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

(6E)-6-{[2-(2-Pyridinyl)hydrazino]methylen}-2,4-cyclohexadien-1-thion [German] [ACD/IUPAC Name]
(6E)-6-{[2-(2-Pyridinyl)hydrazino]methylene}-2,4-cyclohexadiene-1-thione [ACD/IUPAC Name]
(6E)-6-{[2-(2-Pyridinyl)hydrazino]méthylène}-2,4-cyclohexadiène-1-thione [French] [ACD/IUPAC Name]
2,4-Cyclohexadiene-1-thione, 6-[[2-(2-pyridinyl)hydrazinyl]methylene]-, (6E)- [ACD/Index Name]
123354-90-5 [RN]
2-Thiophenaldehyde 2-pyridylhydrazone
Benzaldehyde, 2-mercapto-, 2-pyridinylhydrazone
Benzaldehyde,2-mercapto-, 2-(2-pyridinyl)hydrazone
TAPH

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

Density: 1.3±0.1 g/cm3
Boiling Point: 304.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 138.1±30.7 °C
Index of Refraction: 1.692
Molar Refractivity: 68.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.16
ACD/KOC (pH 5.5): 183.50
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.97
ACD/KOC (pH 7.4): 229.59
Polar Surface Area: 69 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 179.7±5.0 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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-007  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  547.1
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.118E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -8.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4838
   Biowin2 (Non-Linear Model)     :   0.1318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3127
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7278
 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):  0.000943 Pa (7.07E-006 mm Hg)
  Log Koa (Koawin est  ): 10.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00318 
       Octanol/air (Koa) model:  0.0202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  0.618 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.9347 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  633.1
      Log Koc:  2.801 

 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 = 0.877 (BCF = 7.533)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.654E+007  hours   (1.106E+006 days)
    Half-Life from Model Lake : 2.896E+008  hours   (1.207E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.000356        1.14         1000       
   Water     22.2            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.0909          8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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