ChemSpider 2D Image | 1-(4-Bromobenzyl)-4-[(4-nitrophenyl)sulfonyl]piperazine | C17H18BrN3O4S

1-(4-Bromobenzyl)-4-[(4-nitrophenyl)sulfonyl]piperazine

  • Molecular FormulaC17H18BrN3O4S
  • Average mass440.311 Da
  • Monoisotopic mass439.020142 Da
  • ChemSpider ID1122738

More details:






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

1-(4-Brombenzyl)-4-[(4-nitrophenyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
1-(4-Bromobenzyl)-4-[(4-nitrophenyl)sulfonyl]piperazine [ACD/IUPAC Name]
1-(4-Bromobenzyl)-4-[(4-nitrophényl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-bromophenyl)methyl]-4-[(4-nitrophenyl)sulfonyl]- [ACD/Index Name]
1-(4-Bromo-benzyl)-4-(4-nitro-benzenesulfonyl)-piperazine
1-[(4-BROMOPHENYL)METHYL]-4-(4-NITROBENZENESULFONYL)PIPERAZINE
1-[(4-bromophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
428503-29-1 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 566.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.3±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 165.76
ACD/KOC (pH 5.5): 1253.76
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.20
ACD/KOC (pH 7.4): 1620.14
Polar Surface Area: 95 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 282.2±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-011  (Modified Grain method)
    Subcooled liquid VP: 4E-009 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):  17.76
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.645E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -11.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0827
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6657  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6626  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6145
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7037
 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):  5.33E-007 Pa (4E-009 mm Hg)
  Log Koa (Koawin est  ): 14.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63 
       Octanol/air (Koa) model:  89.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.9698 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.101E+005
      Log Koc:  5.042 

 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 = 1.647 (BCF = 44.33)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.638E+010  hours   (6.825E+008 days)
    Half-Life from Model Lake : 1.787E+011  hours   (7.446E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       5.15e-005       2.16         1000       
   Water     6.54            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.209           3.89e+004    0          
     Persistence Time: 6.63e+003 hr




                    

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