ChemSpider 2D Image | 2-chloro-3-[4-(phenylsulfonyl)piperazin-1-yl]naphthoquinone | C20H17ClN2O4S

2-chloro-3-[4-(phenylsulfonyl)piperazin-1-yl]naphthoquinone

  • Molecular FormulaC20H17ClN2O4S
  • Average mass416.878 Da
  • Monoisotopic mass416.059753 Da
  • ChemSpider ID1077558

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

1,4-Naphthalenedione, 2-chloro-3-[4-(phenylsulfonyl)-1-piperazinyl]- [ACD/Index Name]
2-Chlor-3-[4-(phenylsulfonyl)-1-piperazinyl]-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Chloro-3-[4-(phenylsulfonyl)-1-piperazinyl]-1,4-naphthoquinone [ACD/IUPAC Name]
2-Chloro-3-[4-(phénylsulfonyl)-1-pipérazinyl]-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-Chloro-3-[4-(phenylsulfonyl)piperazin-1-yl]-1,4-naphthoquinone
2-chloro-3-[4-(phenylsulfonyl)piperazin-1-yl]naphthoquinone
2-(4-Benzenesulfonyl-piperazin-1-yl)-3-chloro-[1,4]naphthoquinone
2-[4-(benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione
2-chloro-3-[4-(phenylsulfonyl)-1-piperazinyl]naphthoquinone
2-chloro-3-[4-(phenylsulfonyl)piperazin-1-yl]naphthalene-1,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3044/0128525 [DBID]
ZINC01104830 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 568.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 297.8±32.9 °C
    Index of Refraction: 1.699
    Molar Refractivity: 105.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 202.99
    ACD/KOC (pH 5.5): 1560.33
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 203.13
    ACD/KOC (pH 7.4): 1561.38
    Polar Surface Area: 83 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 73.1±5.0 dyne/cm
    Molar Volume: 273.3±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-012  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  105.4
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.24 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.368E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -13.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3742
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8270  (months      )
   Biowin4 (Primary Survey Model) :   2.8181  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2235
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1580
 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):  5.88E-008 Pa (4.41E-010 mm Hg)
  Log Koa (Koawin est  ): 16.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51 
       Octanol/air (Koa) model:  7.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.6000 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   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    :  5453
      Log Koc:  3.737 

 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 = 0.593 (BCF = 3.921)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.522E+012  hours   (1.051E+011 days)
    Half-Life from Model Lake : 2.751E+013  hours   (1.146E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       8.35e-006       2.3          1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.179           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


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