ChemSpider 2D Image | 1-Methyl-4-{2-nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]phenyl}piperazine | C21H27N5O4S

1-Methyl-4-{2-nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]phenyl}piperazine

  • Molecular FormulaC21H27N5O4S
  • Average mass445.535 Da
  • Monoisotopic mass445.178375 Da
  • ChemSpider ID2498325

More details:

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

1-Methyl-4-{2-nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]phenyl}piperazin [German] [ACD/IUPAC Name]
1-Methyl-4-{2-nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]phenyl}piperazine [ACD/IUPAC Name]
1-Méthyl-4-{2-nitro-5-[4-(phénylsulfonyl)-1-pipérazinyl]phényl}pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-methyl-4-[2-nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
1-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine
1-{5-[4-(BENZENESULFONYL)PIPERAZIN-1-YL]-2-NITROPHENYL}-4-METHYLPIPERAZINE
1-methyl-4-{2-nitro-5-[4-(phenylsulfonyl)piperazin-1-yl]phenyl}piperazine
4-[3-(4-methylpiperazinyl)-4-nitrophenyl]-1-(phenylsulfonyl)piperazine
439946-83-5 [RN]

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

A2963/0124823 [DBID]
EU-0043967 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 657.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 351.3±34.3 °C
    Index of Refraction: 1.631
    Molar Refractivity: 119.4±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 2.08
    ACD/KOC (pH 5.5): 16.76
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 81.68
    ACD/KOC (pH 7.4): 659.22
    Polar Surface Area: 101 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 335.2±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-013  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  65.66
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.723E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -13.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2573
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3026  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2374  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8315
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1875
 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):  2.52E-008 Pa (1.89E-010 mm Hg)
  Log Koa (Koawin est  ): 15.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  119 
       Octanol/air (Koa) model:  2.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 352.7370 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.832 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.251E+005
      Log Koc:  5.097 

 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 = 1.105 (BCF = 12.74)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.239E+012  hours   (9.328E+010 days)
    Half-Life from Model Lake : 2.442E+013  hours   (1.018E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       1.47e-005       0.728        1000       
   Water     15.2            4.32e+003    1000       
   Soil      84.7            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 4.1e+003 hr

    Click to predict properties on the Chemicalize site


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