ChemSpider 2D Image | 1-isonicotinoyl-4-(2-tolyl)thiosemicarbazide | C14H14N4OS

1-isonicotinoyl-4-(2-tolyl)thiosemicarbazide

  • Molecular FormulaC14H14N4OS
  • Average mass286.352 Da
  • Monoisotopic mass286.088837 Da
  • ChemSpider ID1257189

More details:

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

1-isonicotinoyl-4-(2-tolyl)thiosemicarbazide
2-Isonicotinoyl-N-(2-methylphenyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-Isonicotinoyl-N-(2-methylphenyl)hydrazinecarbothioamide [ACD/IUPAC Name]
2-Isonicotinoyl-N-(2-méthylphényl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, 2-[[(2-methylphenyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
1-(2-methylphenyl)-3-(pyridine-4-carbonylamino)thiourea
1-(o-tolyl)-3-(pyridine-4-carbonylamino)thiourea
1-Isonicotinoyl-4-(ortho-tolyl)thiosemicarbazide
1-Ittsc
2-isonicotinoyl-N-(o-tolyl)hydrazinecarbothioamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01462839 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.689
    Molar Refractivity: 82.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 11.06
    ACD/KOC (pH 5.5): 193.83
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.02
    ACD/KOC (pH 7.4): 123.04
    Polar Surface Area: 98 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 216.9±3.0 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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-010  (Modified Grain method)
    Subcooled liquid VP: 4.97E-008 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):  436.3
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3287.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.940E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -13.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7215
   Biowin2 (Non-Linear Model)     :   0.6394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2231  (months      )
   Biowin4 (Primary Survey Model) :   3.5528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3124
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2259
 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):  6.63E-006 Pa (4.97E-008 mm Hg)
  Log Koa (Koawin est  ): 15.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  1.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2659 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.3
      Log Koc:  2.685 

 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 = 0.678 (BCF = 4.766)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.94E+012  hours   (1.225E+011 days)
    Half-Life from Model Lake : 3.207E+013  hours   (1.336E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       6.87e-008       2.12         1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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