ChemSpider 2D Image | 4-Methyl-N-(4-methylphenyl)-1-piperazinecarbothioamide | C13H19N3S

4-Methyl-N-(4-methylphenyl)-1-piperazinecarbothioamide

  • Molecular FormulaC13H19N3S
  • Average mass249.375 Da
  • Monoisotopic mass249.129974 Da
  • ChemSpider ID770461

More details:

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

1-Piperazinecarbothioamide, 4-methyl-N-(4-methylphenyl)- [ACD/Index Name]
2349-62-4 [RN]
4-Methyl-N-(4-methylphenyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
4-Methyl-N-(4-methylphenyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
4-Méthyl-N-(4-méthylphényl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
4-methyl-N-(4-methylphenyl)piperazine-1-carbothioamide
4-Methyl-piperazine-1-carbothioic acid p-tolylamide
AC1LH5I9
AGN-PC-0JXILF
AK-968/41018721
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 351.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.6±3.0 kJ/mol
    Flash Point: 166.1±30.7 °C
    Index of Refraction: 1.640
    Molar Refractivity: 76.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 2.38
    ACD/KOC (pH 5.5): 41.69
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.64
    ACD/KOC (pH 7.4): 186.70
    Polar Surface Area: 51 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 211.3±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-006  (Modified Grain method)
    Subcooled liquid VP: 6.01E-005 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):  7614
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.926E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -8.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.6255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1657
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1198
 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):  0.00801 Pa (6.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000374 
       Octanol/air (Koa) model:  0.00256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.0291 
       Octanol/air (Koa) model:  0.17 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.4295 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.8
      Log Koc:  2.458 

 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 = 0.656 (BCF = 4.528)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.849E+006  hours   (2.854E+005 days)
    Half-Life from Model Lake : 7.471E+007  hours   (3.113E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00141         1.12         1000       
   Water     27.8            900          1000       
   Soil      72.1            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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