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

2-Methyl-1-{4-[(4-methylphenyl)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 ID5000282

More details:






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

1-Propanone, 2-methyl-1-[4-[(4-methylphenyl)sulfonyl]-1-piperazinyl]-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
2-Methyl-1-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)-1-propanon [German] [ACD/IUPAC Name]
2-Methyl-1-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)-1-propanone [ACD/IUPAC Name]
2-Méthyl-1-{4-[(4-méthylphényl)sulfonyl]-1-pipérazinyl}-3-(3,4,5-triméthyl-1H-pyrazol-1-yl)-1-propanone [French] [ACD/IUPAC Name]
2-Methyl-1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propan-1-one
1-[(4-methylphenyl)sulfonyl]-4-[2-methyl-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperazine
2-methyl-1-(4-tosylpiperazin-1-yl)-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propan-1-one
890603-40-4 [RN]

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

ASN 14407856 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 613.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.6±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: 3.35
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 153.22
ACD/KOC (pH 5.5): 1270.08
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.72
ACD/KOC (pH 7.4): 1290.81
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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-012  (Modified Grain method)
    Subcooled liquid VP: 9.08E-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):  6.696
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.570E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -13.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9771
   Biowin2 (Non-Linear Model)     :   0.8874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9206  (months      )
   Biowin4 (Primary Survey Model) :   3.1752  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1297
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3001
 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):  1.21E-007 Pa (9.08E-010 mm Hg)
  Log Koa (Koawin est  ): 15.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.8 
       Octanol/air (Koa) model:  2.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.3833 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.436 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 = 1.595 (BCF = 39.31)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.909E+011  hours   (2.045E+010 days)
    Half-Life from Model Lake : 5.355E+012  hours   (2.231E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       1.95e-005       2.87         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

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