ChemSpider 2D Image | MFCD00495573 | C17H20N2O2S

MFCD00495573

  • Molecular FormulaC17H20N2O2S
  • Average mass316.418 Da
  • Monoisotopic mass316.124542 Da
  • ChemSpider ID70025

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

1-((4-METHYLPHENYL)SULFONYL)-4-PHENYLPIPERAZINE
1-[(4-Methylphenyl)sulfonyl]-4-phenylpiperazin [German] [ACD/IUPAC Name]
1-[(4-Methylphenyl)sulfonyl]-4-phenylpiperazine [ACD/IUPAC Name]
1-[(4-Méthylphényl)sulfonyl]-4-phénylpipérazine [French] [ACD/IUPAC Name]
223-655-6 [EINECS]
4004-96-0 [RN]
MFCD00495573
Piperazine, 1-[(4-methylphenyl)sulfonyl]-4-phenyl- [ACD/Index Name]
1-(4-METHYLBENZENESULFONYL)-4-PHENYLPIPERAZINE
1-(4-methylphenyl)sulfonyl-4-phenylpiperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00501348 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 482.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.9±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 89.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 139.36
    ACD/KOC (pH 5.5): 1101.54
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.40
    ACD/KOC (pH 7.4): 1449.62
    Polar Surface Area: 49 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 256.3±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.99E-007 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):  14.61
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.391E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -7.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5744
   Biowin2 (Non-Linear Model)     :   0.2090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1923  (months      )
   Biowin4 (Primary Survey Model) :   3.0396  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1197
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7313
 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):  7.99E-005 Pa (5.99E-007 mm Hg)
  Log Koa (Koawin est  ): 10.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0376 
       Octanol/air (Koa) model:  0.00802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.576 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  0.391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.5152 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.175E+004
      Log Koc:  4.070 

 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 = 1.850 (BCF = 70.77)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.807E+005  hours   (2.836E+004 days)
    Half-Life from Model Lake : 7.426E+006  hours   (3.094E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0137          1.35         1000       
   Water     11.4            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.611           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


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