ChemSpider 2D Image | N-[4-({[4-(Pyridin-2-yl)piperazin-1-yl]carbothioyl}amino)phenyl]acetamide | C18H21N5OS

N-[4-({[4-(Pyridin-2-yl)piperazin-1-yl]carbothioyl}amino)phenyl]acetamide

  • Molecular FormulaC18H21N5OS
  • Average mass355.457 Da
  • Monoisotopic mass355.146667 Da
  • ChemSpider ID5990624

More details:

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

Acetamide, N-[4-[[[4-(2-pyridinyl)-1-piperazinyl]thioxomethyl]amino]phenyl]- [ACD/Index Name]
N-[4-({[4-(2-Pyridinyl)-1-piperazinyl]carbonothioyl}amino)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-({[4-(2-Pyridinyl)-1-piperazinyl]carbonothioyl}amino)phenyl]acetamide [ACD/IUPAC Name]
N-[4-({[4-(2-Pyridinyl)-1-pipérazinyl]carbonothioyl}amino)phényl]acétamide [French] [ACD/IUPAC Name]
N-[4-({[4-(Pyridin-2-yl)piperazin-1-yl]carbothioyl}amino)phenyl]acetamide
892724-68-4 [RN]
N-(4-{[(4-pyridin-2-ylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetamide
N-[4-({[4-(pyridin-2-yl)piperazin-1-yl]carbonothioyl}amino)phenyl]acetamide
N-[4-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]phenyl]acetamide
N-{4-[(4-Pyridin-2-yl-piperazine-1-carbothioyl)-amino]-phenyl}-acetamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.707
    Molar Refractivity: 103.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.21
    ACD/LogD (pH 5.5): -1.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.04
    Polar Surface Area: 93 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 75.7±3.0 dyne/cm
    Molar Volume: 265.5±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-012  (Modified Grain method)
    Subcooled liquid VP: 1.44E-009 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):  135.3
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.638E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -16.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6388
   Biowin2 (Non-Linear Model)     :   0.3735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8363  (months      )
   Biowin4 (Primary Survey Model) :   3.4390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0654
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0565
 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):  1.92E-007 Pa (1.44E-009 mm Hg)
  Log Koa (Koawin est  ): 18.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.6 
       Octanol/air (Koa) model:  1.14E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.9632 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7577
      Log Koc:  3.880 

 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 = 0.768 (BCF = 5.855)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.573E+015  hours   (1.072E+014 days)
    Half-Life from Model Lake : 2.807E+016  hours   (1.17E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       3.12e-009       1.61         1000       
   Water     25.1            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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