ChemSpider 2D Image | N-(4-Acetylphenyl)-4-(2-pyrimidinyl)-1-piperazinecarbothioamide | C17H19N5OS

N-(4-Acetylphenyl)-4-(2-pyrimidinyl)-1-piperazinecarbothioamide

  • Molecular FormulaC17H19N5OS
  • Average mass341.431 Da
  • Monoisotopic mass341.131042 Da
  • ChemSpider ID5991323

More details:

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

1-Piperazinecarbothioamide, N-(4-acetylphenyl)-4-(2-pyrimidinyl)- [ACD/Index Name]
N-(4-Acetylphenyl)-4-(2-pyrimidinyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
N-(4-Acetylphenyl)-4-(2-pyrimidinyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-(4-Acétylphényl)-4-(2-pyrimidinyl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
4-Pyrimidin-2-yl-piperazine-1-carbothioic acid (4-acetyl-phenyl)-amide
879475-32-8 [RN]
N-(4-acetylphenyl)-4-(pyrimidin-2-yl)piperazine-1-carbothioamide
N-(4-acetylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide

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

ZINC05424962 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 546.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.1±32.9 °C
    Index of Refraction: 1.680
    Molar Refractivity: 97.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 8.35
    ACD/KOC (pH 5.5): 141.63
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.47
    ACD/KOC (pH 7.4): 211.52
    Polar Surface Area: 93 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 72.5±3.0 dyne/cm
    Molar Volume: 257.2±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-010  (Modified Grain method)
    Subcooled liquid VP: 7.79E-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):  1945
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.287E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -10.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5967
   Biowin2 (Non-Linear Model)     :   0.1389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1132  (months      )
   Biowin4 (Primary Survey Model) :   3.2503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0072
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4262
 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):  1.04E-005 Pa (7.79E-008 mm Hg)
  Log Koa (Koawin est  ): 12.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.289 
       Octanol/air (Koa) model:  0.406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.0120 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.4
      Log Koc:  2.221 

 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 = -0.131 (BCF = 0.7398)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+009  hours   (4.508E+007 days)
    Half-Life from Model Lake :  1.18E+010  hours   (4.917E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000128        1.56         1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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