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Search term: MF = 'C_{12}H_{17}BrN_{2}O_{2}S'
ChemSpider 2D Image | 1-[(4-Bromo-3-methylphenyl)sulfonyl]-4-methylpiperazine | C12H17BrN2O2S

1-[(4-Bromo-3-methylphenyl)sulfonyl]-4-methylpiperazine

  • Molecular FormulaC12H17BrN2O2S
  • Average mass333.245 Da
  • Monoisotopic mass332.019409 Da
  • ChemSpider ID7555413

More details:

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

1-[(4-Brom-3-methylphenyl)sulfonyl]-4-methylpiperazin [German] [ACD/IUPAC Name]
1-[(4-Bromo-3-methylphenyl)sulfonyl]-4-methylpiperazine [ACD/IUPAC Name]
1-[(4-Bromo-3-méthylphényl)sulfonyl]-4-méthylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-bromo-3-methylphenyl)sulfonyl]-4-methyl- [ACD/Index Name]
1-(4-Bromo-3-methyl-benzenesulfonyl)-4-methyl-piperazine
1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazine
1-bromo-2-methyl-4-[(4-methylpiperazinyl)sulfonyl]benzene
477308-68-2 [RN]
AC1PNZAJ
AGN-PC-0MPGFT
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 423.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.7±31.5 °C
    Index of Refraction: 1.588
    Molar Refractivity: 76.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 18.74
    ACD/KOC (pH 5.5): 198.32
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 63.86
    ACD/KOC (pH 7.4): 675.96
    Polar Surface Area: 49 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 228.3±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-007  (Modified Grain method)
    Subcooled liquid VP: 6.4E-006 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):  1360
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2191.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.900E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -7.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3280
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9971  (months      )
   Biowin4 (Primary Survey Model) :   2.8569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0519
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4565
 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):  0.000853 Pa (6.4E-006 mm Hg)
  Log Koa (Koawin est  ): 10.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00352 
       Octanol/air (Koa) model:  0.00271 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.4586 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3746
      Log Koc:  3.574 

 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 = 0.894 (BCF = 7.826)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.111E+006  hours   (1.713E+005 days)
    Half-Life from Model Lake : 4.485E+007  hours   (1.869E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.00205         2.32         1000       
   Water     21.8            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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