ChemSpider 2D Image | N-[2-(4-Methoxyphenyl)ethyl]-4-[(4-methylphenyl)sulfonyl]-1-piperazinecarbothioamide | C21H27N3O3S2

N-[2-(4-Methoxyphenyl)ethyl]-4-[(4-methylphenyl)sulfonyl]-1-piperazinecarbothioamide

  • Molecular FormulaC21H27N3O3S2
  • Average mass433.587 Da
  • Monoisotopic mass433.149384 Da
  • ChemSpider ID12788561

More details:

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

1-Piperazinecarbothioamide, N-[2-(4-methoxyphenyl)ethyl]-4-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
N-[2-(4-Methoxyphenyl)ethyl]-4-[(4-methylphenyl)sulfonyl]-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
N-[2-(4-Methoxyphenyl)ethyl]-4-[(4-methylphenyl)sulfonyl]-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-[2-(4-Méthoxyphényl)éthyl]-4-[(4-méthylphényl)sulfonyl]-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
4-({[2-(4-methoxyphenyl)ethyl]amino}thioxomethyl)-1-[(4-methylphenyl)sulfonyl]piperazine
4-(Toluene-4-sulfonyl)-piperazine-1-carbothioic acid [2-(4-methoxy-phenyl)-ethyl]-amide
724759-01-7 [RN]
MFCD04059496
N-[2-(4-METHOXYPHENYL)ETHYL]-4-(4-METHYLBENZENESULFONYL)PIPERAZINE-1-CARBOTHIOAMIDE
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 594.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.4±32.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 120.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 162.20
    ACD/KOC (pH 5.5): 1329.10
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 162.21
    ACD/KOC (pH 7.4): 1329.15
    Polar Surface Area: 102 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 341.3±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-012  (Modified Grain method)
    Subcooled liquid VP: 5.65E-010 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):  32.06
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.324E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -11.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9925
   Biowin2 (Non-Linear Model)     :   0.9501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9790  (months      )
   Biowin4 (Primary Survey Model) :   3.3677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0757
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3444
 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):  7.53E-008 Pa (5.65E-010 mm Hg)
  Log Koa (Koawin est  ): 14.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.8 
       Octanol/air (Koa) model:  56.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.8215 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 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    :  5.597E+004
      Log Koc:  4.748 

 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 = 1.805 (BCF = 63.87)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.45E+009  hours   (2.688E+008 days)
    Half-Life from Model Lake : 7.037E+010  hours   (2.932E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.00223         1.21         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.464           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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