ChemSpider 2D Image | MFCD00086983 | C12H18N2O2S

MFCD00086983

  • Molecular FormulaC12H18N2O2S
  • Average mass254.348 Da
  • Monoisotopic mass254.108902 Da
  • ChemSpider ID237175

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

1-METHYL-4-(PARA-TOLYLSULFONYL)-PIPERAZINE
1-Methyl-4-(toluene-4-sulfonyl)-piperazine
1-Methyl-4-[(4-methylphenyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
1-Methyl-4-[(4-methylphenyl)sulfonyl]piperazine [ACD/IUPAC Name]
1-Méthyl-4-[(4-méthylphényl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
46779-48-0 [RN]
MFCD00086983
Piperazine, 1-methyl-4-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
1-methyl-4-(4-methylbenzenesulfonyl)piperazine
1-methyl-4-(4-methylphenyl)sulfonylpiperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00284761 [DBID]
CBDivE_015351 [DBID]
EU-0066642 [DBID]
NSC111206 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 375.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 181.0±30.7 °C
    Index of Refraction: 1.565
    Molar Refractivity: 69.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 1.51
    ACD/KOC (pH 5.5): 27.51
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.19
    ACD/KOC (pH 7.4): 167.09
    Polar Surface Area: 49 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 212.1±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-006  (Modified Grain method)
    Subcooled liquid VP: 3.54E-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):  2.241e+004
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9856.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.375E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -7.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4759
   Biowin2 (Non-Linear Model)     :   0.0954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3074  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1242  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0243
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5519
 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):  0.00472 Pa (3.54E-005 mm Hg)
  Log Koa (Koawin est  ): 8.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000636 
       Octanol/air (Koa) model:  0.000139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0224 
       Mackay model           :  0.0484 
       Octanol/air (Koa) model:  0.011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2252 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2265
      Log Koc:  3.355 

 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 = 0.208 (BCF = 1.615)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+006  hours   (5.967E+004 days)
    Half-Life from Model Lake : 1.562E+007  hours   (6.51E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00797         2.31         1000       
   Water     38.7            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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