ChemSpider 2D Image | 1-Phenyl-4-(phenylsulfonyl)piperazine | C16H18N2O2S

1-Phenyl-4-(phenylsulfonyl)piperazine

  • Molecular FormulaC16H18N2O2S
  • Average mass302.391 Da
  • Monoisotopic mass302.108887 Da
  • ChemSpider ID227192

More details:






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

1-(benzenesulfonyl)-4-phenylpiperazine
1-Phenyl-4-(phenylsulfonyl)piperazin [German] [ACD/IUPAC Name]
1-Phenyl-4-(phenylsulfonyl)piperazine [ACD/IUPAC Name]
1-Phényl-4-(phénylsulfonyl)pipérazine [French] [ACD/IUPAC Name]
74130-02-2 [RN]
MFCD00784282 [MDL number]
Piperazine, 1-phenyl-4-(phenylsulfonyl)- [ACD/Index Name]
1-Benzenesulfonyl-4-phenyl-piperazine
4-PHENYL-1-(PHENYLSULFONYL)PIPERAZINE
74915-58-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00914207 [DBID]
NCIOpen2_009398 [DBID]
NSC88242 [DBID]
TimTec1_001026 [DBID]
ZINC00102239 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 474.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.5±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 84.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 75.09
    ACD/KOC (pH 5.5): 711.10
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 97.11
    ACD/KOC (pH 7.4): 919.64
    Polar Surface Area: 49 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 240.0±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) =  2.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  434.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  182.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.67E-008  (Modified Grain method)
        Subcooled liquid VP: 1.16E-006 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):  51.82
           log Kow used: 2.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  101.57 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.39E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.050E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.76  (KowWin est)
      Log Kaw used:  -7.245  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.005
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6545
       Biowin2 (Non-Linear Model)     :   0.5225
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3201  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1332  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1112
       Biowin6 (MITI Non-Linear Model):   0.0074
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2368
     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):  0.000155 Pa (1.16E-006 mm Hg)
      Log Koa (Koawin est  ): 10.005
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0194 
           Octanol/air (Koa) model:  0.00248 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.412 
           Mackay model           :  0.608 
           Octanol/air (Koa) model:  0.166 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 189.7078 E-12 cm3/molecule-sec
          Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.677 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7257
          Log Koc:  3.861 
    
     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 = 1.428 (BCF = 26.82)
           log Kow used: 2.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.325E+005  hours   (3.052E+004 days)
        Half-Life from Model Lake : 7.991E+006  hours   (3.329E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.10  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.99  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       0.0158          1.35         1000       
       Water     15.7            900          1000       
       Soil      84.1            1.8e+003     1000       
       Sediment  0.213           8.1e+003     0          
         Persistence Time: 1.46e+003 hr
    
    
    
    
                        

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