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Search term: FSEKXQJZLXEYGA-UHFFFAOYSA-N (Found by synonym)
ChemSpider 2D Image | N-(4-Chlorophenyl)-4-methyl-1-piperazinecarbothioamide | C12H16ClN3S

N-(4-Chlorophenyl)-4-methyl-1-piperazinecarbothioamide

  • Molecular FormulaC12H16ClN3S
  • Average mass269.793 Da
  • Monoisotopic mass269.075348 Da
  • ChemSpider ID734389

More details:

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

1-Piperazinecarbothioamide, N-(4-chlorophenyl)-4-methyl- [ACD/Index Name]
N-(4-Chlorophenyl)-4-methyl-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-4-méthyl-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-4-methyl-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
[(4-chlorophenyl)amino](4-methylpiperazinyl)methane-1-thione
309944-11-4 [RN]
4-Methyl-piperazine-1-carbothioic acid (4-chloro-phenyl)-amide
AC1LHMZ3
AGN-PC-0JWUON
CHEMBL1577403
More...

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

AK-968/40376860 [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: 362.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.8±30.7 °C
    Index of Refraction: 1.658
    Molar Refractivity: 76.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 3.16
    ACD/KOC (pH 5.5): 53.11
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.44
    ACD/KOC (pH 7.4): 209.20
    Polar Surface Area: 51 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 207.0±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-006  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  4832
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.859E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -8.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4416
   Biowin2 (Non-Linear Model)     :   0.0855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0874  (months      )
   Biowin4 (Primary Survey Model) :   3.2106  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0697
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1503
 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):  0.00543 Pa (4.07E-005 mm Hg)
  Log Koa (Koawin est  ): 10.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000553 
       Octanol/air (Koa) model:  0.00482 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0196 
       Mackay model           :  0.0424 
       Octanol/air (Koa) model:  0.278 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.4558 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.031 (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 = 0.731 (BCF = 5.379)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.065E+007  hours   (4.437E+005 days)
    Half-Life from Model Lake : 1.162E+008  hours   (4.841E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.000707        1.36         1000       
   Water     26.4            1.44e+003    1000       
   Soil      73.5            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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