ChemSpider 2D Image | 8-{[2-Nitro-5-(1-piperazinyl)phenyl]sulfanyl}quinoline | C19H18N4O2S

8-{[2-Nitro-5-(1-piperazinyl)phenyl]sulfanyl}quinoline

  • Molecular FormulaC19H18N4O2S
  • Average mass366.437 Da
  • Monoisotopic mass366.115051 Da
  • ChemSpider ID2051866

More details:

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

8-{[2-Nitro-5-(1-piperazinyl)phenyl]sulfanyl}chinolin [German] [ACD/IUPAC Name]
8-{[2-Nitro-5-(1-pipérazinyl)phényl]sulfanyl}quinoléine [French] [ACD/IUPAC Name]
8-{[2-Nitro-5-(1-piperazinyl)phenyl]sulfanyl}quinoline [ACD/IUPAC Name]
Quinoline, 8-[[2-nitro-5-(1-piperazinyl)phenyl]thio]- [ACD/Index Name]
1-nitro-4-piperazinyl-2-(8-quinolylthio)benzene
312937-59-0 [RN]
6196-75-4 [RN]
8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline
8-(2-Nitro-5-piperazin-1-yl-phenylsulfanyl)-quinoline
8-[(2-nitro-5-piperazin-1-ylphenyl)thio]quinoline
More...

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

A2440/0103444 [DBID]
AN-465/14458059 [DBID]
BIM-0002811.P001 [DBID]
CBMicro_002664 [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: 608.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.6±31.5 °C
    Index of Refraction: 1.732
    Molar Refractivity: 104.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 1.07
    ACD/KOC (pH 5.5): 6.46
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 50.21
    ACD/KOC (pH 7.4): 301.76
    Polar Surface Area: 99 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 74.8±5.0 dyne/cm
    Molar Volume: 262.2±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-011  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  11.41
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.804E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -14.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2166
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9894  (months      )
   Biowin4 (Primary Survey Model) :   2.9660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4643
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6145
 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):  4.79E-007 Pa (3.59E-009 mm Hg)
  Log Koa (Koawin est  ): 18.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27 
       Octanol/air (Koa) model:  1.16E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.6081 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.790 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.03E+005
      Log Koc:  5.482 

 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 = 2.233 (BCF = 171)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.366E+013  hours   (1.402E+012 days)
    Half-Life from Model Lake : 3.672E+014  hours   (1.53E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       5.9e-008        0.86         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement