ChemSpider 2D Image | MFCD01213877 | C16H16FN3O4S

MFCD01213877

  • Molecular FormulaC16H16FN3O4S
  • Average mass365.379 Da
  • Monoisotopic mass365.084564 Da
  • ChemSpider ID2126487

More details:

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

1-((4-FLUOROPHENYL)SULFONYL)-4-(4-NITROPHENYL)PIPERAZINE
1-(4-Fluoro-benzenesulfonyl)-4-(4-nitro-phenyl)-piperazine
1-[(4-Fluorophenyl)sulfonyl]-4-(4-nitrophenyl)piperazine [ACD/IUPAC Name]
1-[(4-Fluorophényl)sulfonyl]-4-(4-nitrophényl)pipérazine [French] [ACD/IUPAC Name]
1-[(4-Fluorphenyl)sulfonyl]-4-(4-nitrophenyl)piperazin [German] [ACD/IUPAC Name]
MFCD01213877
Piperazine, 1-[(4-fluorophenyl)sulfonyl]-4-(4-nitrophenyl)- [ACD/Index Name]
1-(4-FLUOROBENZENESULFONYL)-4-(4-NITROPHENYL)PIPERAZINE
1-(4-fluorophenyl)sulfonyl-4-(4-nitrophenyl)piperazine
1-[(4-fluorophenyl)sulfonyl]-4-{4-nitrophenyl}piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11635573 [DBID]
BAS 00627774 [DBID]
BIM-0000144.P001 [DBID]
CBMicro_000256 [DBID]
ZINC04797369 [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: 556.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.3±32.9 °C
    Index of Refraction: 1.626
    Molar Refractivity: 90.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 159.90
    ACD/KOC (pH 5.5): 1315.62
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 159.91
    ACD/KOC (pH 7.4): 1315.63
    Polar Surface Area: 95 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 256.1±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-010  (Modified Grain method)
    Subcooled liquid VP: 5.54E-008 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):  8.564
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.666E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -9.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7467
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5604  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9377  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4853
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6963
 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):  7.39E-006 Pa (5.54E-008 mm Hg)
  Log Koa (Koawin est  ): 12.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.406 
       Octanol/air (Koa) model:  0.568 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5747 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.355E+004
      Log Koc:  4.132 

 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 = 1.442 (BCF = 27.69)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.754E+008  hours   (7.309E+006 days)
    Half-Life from Model Lake : 1.914E+009  hours   (7.973E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.000343        4.17         1000       
   Water     8.66            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.143           3.89e+004    0          
     Persistence Time: 5.74e+003 hr

    Click to predict properties on the Chemicalize site


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