ChemSpider 2D Image | 3-Methyl-1-[(2,3,5,6-tetramethylphenyl)sulfonyl]-1H-pyrazole | C14H18N2O2S

3-Methyl-1-[(2,3,5,6-tetramethylphenyl)sulfonyl]-1H-pyrazole

  • Molecular FormulaC14H18N2O2S
  • Average mass278.370 Da
  • Monoisotopic mass278.108887 Da
  • ChemSpider ID1604803

More details:

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

1H-Pyrazole, 3-methyl-1-[(2,3,5,6-tetramethylphenyl)sulfonyl]- [ACD/Index Name]
3-Methyl-1-[(2,3,5,6-tetramethylphenyl)sulfonyl]-1H-pyrazol [German] [ACD/IUPAC Name]
3-Methyl-1-[(2,3,5,6-tetramethylphenyl)sulfonyl]-1H-pyrazole [ACD/IUPAC Name]
3-Méthyl-1-[(2,3,5,6-tétraméthylphényl)sulfonyl]-1H-pyrazole [French] [ACD/IUPAC Name]
3-methyl-1-((2,3,5,6-tetramethylphenyl)sulfonyl)-1H-pyrazole
3-Methyl-1-(2,3,5,6-tetramethyl-benzenesulfonyl)-1H-pyrazole
3-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrazole
3-methyl-1-[(2,3,5,6-tetramethylphenyl)sulfonyl]pyrazole
956714-09-3 [RN]
CFMZORNGXJRVJG-UHFFFAOYSA-N

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

ZINC02702336 [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: 466.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.7±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 77.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 415.18
ACD/KOC (pH 5.5): 2604.59
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 415.18
ACD/KOC (pH 7.4): 2604.59
Polar Surface Area: 60 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 232.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-007  (Modified Grain method)
    Subcooled liquid VP: 5.62E-006 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):  5.069
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8884
   Biowin2 (Non-Linear Model)     :   0.8745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2098  (months      )
   Biowin4 (Primary Survey Model) :   3.1035  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1159
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3091
 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):  0.000749 Pa (5.62E-006 mm Hg)
  Log Koa (Koawin est  ): 11.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.004 
       Octanol/air (Koa) model:  0.045 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.126 
       Mackay model           :  0.243 
       Octanol/air (Koa) model:  0.783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.9309 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2566
      Log Koc:  3.409 

 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 = 2.464 (BCF = 291.1)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.679E+005  hours   (2.366E+004 days)
    Half-Life from Model Lake : 6.196E+006  hours   (2.582E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.00827         2.59         1000       
   Water     8.91            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  3.49            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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