ChemSpider 2D Image | 3-(4-methylpiperazin-1-yl)-1-(4-sulfamoylphenyl)thiourea | C12H19N5O2S2

3-(4-methylpiperazin-1-yl)-1-(4-sulfamoylphenyl)thiourea

  • Molecular FormulaC12H19N5O2S2
  • Average mass329.442 Da
  • Monoisotopic mass329.098022 Da
  • ChemSpider ID779660

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

3-(4-methylpiperazin-1-yl)-1-(4-sulfamoylphenyl)thiourea
4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE
4-{[(4-Methyl-1-piperazinyl)carbamothioyl]amino}benzenesulfonamide [ACD/IUPAC Name]
4-{[(4-Méthyl-1-pipérazinyl)carbamothioyl]amino}benzènesulfonamide [French] [ACD/IUPAC Name]
4-{[(4-Methyl-1-piperazinyl)carbamothioyl]amino}benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[[(4-methyl-1-piperazinyl)amino]thioxomethyl]amino]- [ACD/Index Name]
1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea
4-({[(4-methyl-1-piperazinyl)amino]carbonothioyl}amino)benzenesulfonamide
4-({[(4-methylpiperazin-1-yl)amino]carbothioyl}amino)benzenesulfonamide
4-[3-(4-Methyl-piperazin-1-yl)-thioureido]-benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41694613 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 492.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.6±31.5 °C
    Index of Refraction: 1.697
    Molar Refractivity: 87.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.30
    ACD/LogD (pH 5.5): -2.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.78
    Polar Surface Area: 131 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 80.7±5.0 dyne/cm
    Molar Volume: 226.2±5.0 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) =  -1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-010  (Modified Grain method)
    Subcooled liquid VP: 5.71E-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):  4.137e+004
       log Kow used: -1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6736e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.104E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.17  (KowWin est)
  Log Kaw used:  -14.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5956
   Biowin2 (Non-Linear Model)     :   0.2313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1621  (months      )
   Biowin4 (Primary Survey Model) :   3.2899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4869
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7480
 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):  7.61E-006 Pa (5.71E-008 mm Hg)
  Log Koa (Koawin est  ): 13.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.394 
       Octanol/air (Koa) model:  10.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.1210 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  287.5
      Log Koc:  2.459 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.663E+013  hours   (1.11E+012 days)
    Half-Life from Model Lake : 2.905E+014  hours   (1.211E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.03e-008       1.41         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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