ChemSpider 2D Image | 1-(2-nitro-benzenesulfonyl)-4-pyridin-2-yl-piperazine | C15H16N4O4S

1-(2-nitro-benzenesulfonyl)-4-pyridin-2-yl-piperazine

  • Molecular FormulaC15H16N4O4S
  • Average mass348.377 Da
  • Monoisotopic mass348.089233 Da
  • ChemSpider ID611087

More details:

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

1-(2-nitro-benzenesulfonyl)-4-pyridin-2-yl-piperazine
1-[(2-Nitrophenyl)sulfonyl]-4-(2-pyridinyl)piperazin [German] [ACD/IUPAC Name]
1-[(2-Nitrophenyl)sulfonyl]-4-(2-pyridinyl)piperazine [ACD/IUPAC Name]
1-[(2-Nitrophényl)sulfonyl]-4-(2-pyridinyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(2-nitrophenyl)sulfonyl]-4-(2-pyridinyl)- [ACD/Index Name]
1-(2-nitrobenzenesulfonyl)-4-(pyridin-2-yl)piperazine
1-(2-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
1-[(2-nitrophenyl)sulfonyl]-4-(pyridin-2-yl)piperazine
2-NITRO-1-((4-(2-PYRIDYL)PIPERAZINYL)SULFONYL)BENZENE
2-nitro-1-[(4-(2-pyridyl)piperazinyl)sulfonyl]benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2126/0089230 [DBID]
BAS 01926710 [DBID]
BIM-0046398.P001 [DBID]
CBMicro_046459 [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: 567.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 296.9±32.9 °C
    Index of Refraction: 1.641
    Molar Refractivity: 88.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): -0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.41
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 2.01
    ACD/KOC (pH 7.4): 28.82
    Polar Surface Area: 108 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 64.0±3.0 dyne/cm
    Molar Volume: 245.1±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-010  (Modified Grain method)
    Subcooled liquid VP: 3.46E-008 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):  47.16
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8591.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.577E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -12.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0832
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7907  (months      )
   Biowin4 (Primary Survey Model) :   2.9300  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4856
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0553
 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):  4.61E-006 Pa (3.46E-008 mm Hg)
  Log Koa (Koawin est  ): 14.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5981 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8543
      Log Koc:  3.932 

 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 = 0.867 (BCF = 7.368)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.526E+011  hours   (6.359E+009 days)
    Half-Life from Model Lake : 1.665E+012  hours   (6.938E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       1.85e-006       3.64         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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