ChemSpider 2D Image | 1-[(4-chlorophenyl)sulfonyl]-4-pyrimidin-2-ylpiperazine | C14H15ClN4O2S

1-[(4-chlorophenyl)sulfonyl]-4-pyrimidin-2-ylpiperazine

  • Molecular FormulaC14H15ClN4O2S
  • Average mass338.813 Da
  • Monoisotopic mass338.060425 Da
  • ChemSpider ID613566

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

1-[(4-chlorophenyl)sulfonyl]-4-pyrimidin-2-ylpiperazine
2-{4-[(4-Chlorophenyl)sulfonyl]-1-piperazinyl}pyrimidine [ACD/IUPAC Name]
2-{4-[(4-Chlorophényl)sulfonyl]-1-pipérazinyl}pyrimidine [French] [ACD/IUPAC Name]
2-{4-[(4-Chlorphenyl)sulfonyl]-1-piperazinyl}pyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 2-[4-[(4-chlorophenyl)sulfonyl]-1-piperazinyl]- [ACD/Index Name]
2-(4-((4-CHLOROPHENYL)SULFONYL)PIPERAZINO)PYRIMIDINE
2-[4-(4-chlorobenzenesulfonyl)piperazin-1-yl]pyrimidine
2-[4-(4-Chloro-benzenesulfonyl)-piperazin-1-yl]-pyrimidine
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]pyrimidine
2-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00087272 [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: 536.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.1±32.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 85.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 52.85
    ACD/KOC (pH 5.5): 560.96
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.08
    ACD/KOC (pH 7.4): 690.74
    Polar Surface Area: 75 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 238.4±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-009  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  93.31
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  314.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.624E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -7.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1986
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9890  (months      )
   Biowin4 (Primary Survey Model) :   2.9056  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2381
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7891
 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):  2.85E-005 Pa (2.14E-007 mm Hg)
  Log Koa (Koawin est  ): 9.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.000494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.038 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3167 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1274
      Log Koc:  3.105 

 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 = 1.004 (BCF = 10.08)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.471E+005  hours   (2.279E+004 days)
    Half-Life from Model Lake : 5.968E+006  hours   (2.487E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.05            4.26         1000       
   Water     21              1.44e+003    1000       
   Soil      78.9            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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