ChemSpider 2D Image | {4-[(4-Nitrophenyl)sulfonyl]-1-piperazinyl}(2-thienyl)methanone | C15H15N3O5S2

{4-[(4-Nitrophenyl)sulfonyl]-1-piperazinyl}(2-thienyl)methanone

  • Molecular FormulaC15H15N3O5S2
  • Average mass381.427 Da
  • Monoisotopic mass381.045319 Da
  • ChemSpider ID976878

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

[4-(4-Nitro-benzenesulfonyl)-piperazin-1-yl]-thiophen-2-yl-methanone
{4-[(4-Nitrophenyl)sulfonyl]-1-piperazinyl}(2-thienyl)methanon [German] [ACD/IUPAC Name]
{4-[(4-Nitrophenyl)sulfonyl]-1-piperazinyl}(2-thienyl)methanone [ACD/IUPAC Name]
{4-[(4-Nitrophényl)sulfonyl]-1-pipérazinyl}(2-thiényl)méthanone [French] [ACD/IUPAC Name]
{4-[(4-Nitrophenyl)sulfonyl]piperazin-1-yl}(2-thienyl)methanone
Methanone, [4-[(4-nitrophenyl)sulfonyl]-1-piperazinyl]-2-thienyl- [ACD/Index Name]
[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-thiophen-2-ylmethanone
{4-[(4-nitrophenyl)sulfonyl]piperazin-1-yl}(thiophen-2-yl)methanone
1-(4-NITROBENZENESULFONYL)-4-(THIOPHENE-2-CARBONYL)PIPERAZINE
1-[(4-nitrophenyl)sulfonyl]-4-(2-thienylcarbonyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03152830 [DBID]
ZINC00899652 [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: 603.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.7±34.3 °C
    Index of Refraction: 1.657
    Molar Refractivity: 93.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.36
    ACD/KOC (pH 5.5): 268.49
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.36
    ACD/KOC (pH 7.4): 268.49
    Polar Surface Area: 140 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 67.2±3.0 dyne/cm
    Molar Volume: 254.2±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-012  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  246
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.691E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -13.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4711
   Biowin2 (Non-Linear Model)     :   0.0975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1325  (months      )
   Biowin4 (Primary Survey Model) :   3.3945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3471
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0939
 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):  2.05E-007 Pa (1.54E-009 mm Hg)
  Log Koa (Koawin est  ): 14.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.6 
       Octanol/air (Koa) model:  148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5279 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.354 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5224
      Log Koc:  3.718 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.09E+012  hours   (1.288E+011 days)
    Half-Life from Model Lake : 3.371E+013  hours   (1.405E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.56e-006       4.71         1000       
   Water     43.7            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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