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Search term: MF = 'C_{21}H_{31}N_{5}O_{3}S'
ChemSpider 2D Image | 3-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(mesitylsulfonyl)-1-piperazinyl]-2-methyl-1-propanone | C21H31N5O3S

3-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(mesitylsulfonyl)-1-piperazinyl]-2-methyl-1-propanone

  • Molecular FormulaC21H31N5O3S
  • Average mass433.568 Da
  • Monoisotopic mass433.214752 Da
  • ChemSpider ID5000286

More details:

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

1-Propanone, 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(2,4,6-trimethylphenyl)sulfonyl]-1-piperazinyl]- [ACD/Index Name]
3-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(mesitylsulfonyl)-1-piperazinyl]-2-methyl-1-propanon [German] [ACD/IUPAC Name]
3-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(mesitylsulfonyl)-1-piperazinyl]-2-methyl-1-propanone [ACD/IUPAC Name]
3-(3,5-Diméthyl-1H-1,2,4-triazol-1-yl)-1-[4-(mésitylsulfonyl)-1-pipérazinyl]-2-méthyl-1-propanone [French] [ACD/IUPAC Name]
3-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(mesitylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-(mesitylsulfonyl)piperazine
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
879056-28-7 [RN]
AC1O6ESN
AGN-PC-05ZUJM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/43383334 [DBID]
ASN 14407864 [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: 663.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.5±3.0 kJ/mol
    Flash Point: 354.8±34.3 °C
    Index of Refraction: 1.620
    Molar Refractivity: 119.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 109.12
    ACD/KOC (pH 5.5): 989.14
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 113.65
    ACD/KOC (pH 7.4): 1030.20
    Polar Surface Area: 97 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 339.1±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-012  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  9.223
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.794E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0246
   Biowin2 (Non-Linear Model)     :   0.9190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8126  (months      )
   Biowin4 (Primary Survey Model) :   3.0850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1493
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4810
 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):  4.39E-008 Pa (3.29E-010 mm Hg)
  Log Koa (Koawin est  ): 16.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.4 
       Octanol/air (Koa) model:  2.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9479 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.243E+005
      Log Koc:  5.860 

 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 = 1.384 (BCF = 24.23)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.098E+012  hours   (4.576E+010 days)
    Half-Life from Model Lake : 1.198E+013  hours   (4.992E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       2.69e-005       4.28         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.164           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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