ChemSpider 2D Image | 1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine | C12H17N3O4S

1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine

  • Molecular FormulaC12H17N3O4S
  • Average mass299.346 Da
  • Monoisotopic mass299.093964 Da
  • ChemSpider ID688401

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

1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazin [German] [ACD/IUPAC Name]
1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine [ACD/IUPAC Name]
1-(Méthylsulfonyl)-4-(4-nitrobenzyl)pipérazine [French] [ACD/IUPAC Name]
1-Methanesulfonyl-4-(4-nitro-benzyl)-; piperazine
1-Methanesulfonyl-4-(4-nitro-benzyl)-piperazine
1-METHANESULFONYL-4-[(4-NITROPHENYL)METHYL]PIPERAZINE
Piperazine, 1-(methylsulfonyl)-4-[(4-nitrophenyl)methyl]- [ACD/Index Name]
1-mesyl-4-(4-nitrobenzyl)piperazine
1-Methanesulfonyl-4-(4-nitro-benzyl)-
1-methylsulfonyl-4-[(4-nitrophenyl)methyl]piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03050264 [DBID]
BIM-0001488.P001 [DBID]
CBMicro_001555 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 459.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.4±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 75.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.84
    ACD/KOC (pH 5.5): 88.05
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.32
    ACD/KOC (pH 7.4): 99.21
    Polar Surface Area: 95 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 63.2±5.0 dyne/cm
    Molar Volume: 214.2±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-008  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  1.263e+004
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -10.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0947
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1133  (months      )
   Biowin4 (Primary Survey Model) :   3.0195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3943
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4015
 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):  0.000208 Pa (1.56E-006 mm Hg)
  Log Koa (Koawin est  ): 11.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.0327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.343 
       Mackay model           :  0.536 
       Octanol/air (Koa) model:  0.723 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.0886 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2800
      Log Koc:  3.447 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+009  hours   (4.481E+007 days)
    Half-Life from Model Lake : 1.173E+010  hours   (4.888E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.76e-005       2.16         1000       
   Water     46              1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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