ChemSpider 2D Image | 1-{4-[(3,4-Dimethylphenyl)sulfonyl]-1-piperazinyl}-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)-1-propanone | C21H30N4O3S

1-{4-[(3,4-Dimethylphenyl)sulfonyl]-1-piperazinyl}-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)-1-propanone

  • Molecular FormulaC21H30N4O3S
  • Average mass418.553 Da
  • Monoisotopic mass418.203857 Da
  • ChemSpider ID5000253

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

1-{4-[(3,4-Dimethylphenyl)sulfonyl]-1-piperazinyl}-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)-1-propanon [German] [ACD/IUPAC Name]
1-{4-[(3,4-Dimethylphenyl)sulfonyl]-1-piperazinyl}-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)-1-propanone [ACD/IUPAC Name]
1-{4-[(3,4-Diméthylphényl)sulfonyl]-1-pipérazinyl}-3-(3,4,5-triméthyl-1H-pyrazol-1-yl)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-[(3,4-dimethylphenyl)sulfonyl]-1-piperazinyl]-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
1-[(3,4-dimethylphenyl)sulfonyl]-4-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperazine
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
957514-11-3 [RN]
AC1O6EQT
AGN-PC-0LUFF7
AKOS000746473
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/43383348 [DBID]
ASN 14407746 [DBID]
ZINC04988300 [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: 628.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 334.2±34.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 116.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 313.74
    ACD/KOC (pH 5.5): 2121.14
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 319.01
    ACD/KOC (pH 7.4): 2156.74
    Polar Surface Area: 84 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 335.2±7.0 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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-012  (Modified Grain method)
    Subcooled liquid VP: 5.99E-010 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):  5.189
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.770E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -13.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0318
   Biowin2 (Non-Linear Model)     :   0.9335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8458  (months      )
   Biowin4 (Primary Survey Model) :   3.1066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0033
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3050
 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-008 Pa (5.99E-010 mm Hg)
  Log Koa (Koawin est  ): 16.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.6 
       Octanol/air (Koa) model:  3.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.3067 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.453 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    :  4.847E+004
      Log Koc:  4.685 

 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 = 1.694 (BCF = 49.48)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.901E+011  hours   (2.459E+010 days)
    Half-Life from Model Lake : 6.437E+012  hours   (2.682E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       2.45e-005       2.91         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


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