ChemSpider 2D Image | 8-{4-[(4-Methylphenyl)sulfonyl]-1-piperazinyl}-5-nitroquinoline | C20H20N4O4S

8-{4-[(4-Methylphenyl)sulfonyl]-1-piperazinyl}-5-nitroquinoline

  • Molecular FormulaC20H20N4O4S
  • Average mass412.462 Da
  • Monoisotopic mass412.120514 Da
  • ChemSpider ID2175028

More details:

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

8-{4-[(4-Methylphenyl)sulfonyl]-1-piperazinyl}-5-nitrochinolin [German] [ACD/IUPAC Name]
8-{4-[(4-Méthylphényl)sulfonyl]-1-pipérazinyl}-5-nitroquinoléine [French] [ACD/IUPAC Name]
8-{4-[(4-Methylphenyl)sulfonyl]-1-piperazinyl}-5-nitroquinoline [ACD/IUPAC Name]
8-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}-5-nitroquinoline
Quinoline, 8-[4-[(4-methylphenyl)sulfonyl]-1-piperazinyl]-5-nitro- [ACD/Index Name]
1-[(4-methylphenyl)sulfonyl]-4-(5-nitro(8-quinolyl))piperazine
347356-14-3 [RN]
5-Nitro-8-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-quinoline
5-nitro-8-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}quinoline
8-[4-(4-METHYLBENZENESULFONYL)PIPERAZIN-1-YL]-5-NITROQUINOLINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/15543029 [DBID]
MLS000573543 [DBID]
SMR000195332 [DBID]
ZINC04406377 [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: 643.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 343.0±34.3 °C
    Index of Refraction: 1.671
    Molar Refractivity: 110.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 454.58
    ACD/KOC (pH 5.5): 2778.68
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 454.88
    ACD/KOC (pH 7.4): 2780.52
    Polar Surface Area: 108 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 295.5±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-013  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.343
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -13.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0956
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7884  (months      )
   Biowin4 (Primary Survey Model) :   2.7877  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5930
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1635
 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):  3.56E-008 Pa (2.67E-010 mm Hg)
  Log Koa (Koawin est  ): 17.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.3 
       Octanol/air (Koa) model:  9.35E+004 
   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 =  57.4121 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.236 Hrs
   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    :  9.386E+005
      Log Koc:  5.972 

 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 = 2.441 (BCF = 275.9)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.542E+012  hours   (6.426E+010 days)
    Half-Life from Model Lake : 1.682E+013  hours   (7.01E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       2e-005          4.47         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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