ChemSpider 2D Image | 1-[(4-Phenyl-1-piperazinyl)sulfonyl]-9,10-anthraquinone | C24H20N2O4S

1-[(4-Phenyl-1-piperazinyl)sulfonyl]-9,10-anthraquinone

  • Molecular FormulaC24H20N2O4S
  • Average mass432.492 Da
  • Monoisotopic mass432.114380 Da
  • ChemSpider ID4101147

More details:

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

1-[(4-Phenyl-1-piperazinyl)sulfonyl]-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-[(4-Phenyl-1-piperazinyl)sulfonyl]-9,10-anthraquinone [ACD/IUPAC Name]
1-[(4-Phényl-1-pipérazinyl)sulfonyl]-9,10-anthraquinone [French] [ACD/IUPAC Name]
1-[(4-Phenylpiperazin-1-yl)sulfonyl]-9,10-anthraquinone
9,10-Anthracenedione, 1-[(4-phenyl-1-piperazinyl)sulfonyl]- [ACD/Index Name]
1-(4-phenylpiperazin-1-yl)sulfonylanthracene-9,10-dione
1-[(4-phenyl-1-piperazinyl)sulfonyl]anthra-9,10-quinone
1-[(4-phenylpiperazin-1-yl)sulfonyl]-9,10-dihydroanthracene-9,10-dione
1-[(4-phenylpiperazin-1-yl)sulfonyl]anthra-9,10-quinone
1-[(4-phenylpiperazin-1-yl)sulfonyl]anthracene-9,10-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3605/0152764 [DBID]
AO-080/43378505 [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: 670.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 359.5±34.3 °C
    Index of Refraction: 1.677
    Molar Refractivity: 116.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 522.20
    ACD/KOC (pH 5.5): 2920.16
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 620.68
    ACD/KOC (pH 7.4): 3470.87
    Polar Surface Area: 83 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 309.7±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-014  (Modified Grain method)
    Subcooled liquid VP: 3.58E-011 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):  0.003329
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -13.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4781
   Biowin2 (Non-Linear Model)     :   0.0114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9657  (months      )
   Biowin4 (Primary Survey Model) :   2.8962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2464
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4296
 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):  4.77E-009 Pa (3.58E-011 mm Hg)
  Log Koa (Koawin est  ): 17.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  628 
       Octanol/air (Koa) model:  1.22E+005 
   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 = 190.2003 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 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    :  8316
      Log Koc:  3.920 

 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 = 1.706 (BCF = 50.82)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.49E+012  hours   (6.21E+010 days)
    Half-Life from Model Lake : 1.626E+013  hours   (6.774E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.000169        1.35         1000       
   Water     8.21            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.19            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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