ChemSpider 2D Image | HJC0350 | C15H19NO2S

HJC0350

  • Molecular FormulaC15H19NO2S
  • Average mass277.382 Da
  • Monoisotopic mass277.113647 Da
  • ChemSpider ID12766181

More details:

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

1-(Mesitylsulfonyl)-2,4-dimethyl-1H-pyrrol [German] [ACD/IUPAC Name]
1-(Mesitylsulfonyl)-2,4-dimethyl-1H-pyrrole [ACD/IUPAC Name]
1-(Mésitylsulfonyl)-2,4-diméthyl-1H-pyrrole [French] [ACD/IUPAC Name]
1H-Pyrrole, 2,4-dimethyl-1-[(2,4,6-trimethylphenyl)sulfonyl]- [ACD/Index Name]
2,4-dimethyl-1-(2,4,6-trimethylbenzenesulfonyl)-1H-pyrrole
2,4-dimethyl-1-(2,4,6-trimethylbenzenesulfonyl)pyrrole
885434-70-8 [RN]
HJC 0350
HJC0350
[885434-70-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ATPases/GTPases Tocris Bioscience 4844
      Enzymes Tocris Bioscience 4844
      GTPase Tocris Bioscience 4844
      Selective Epac2 inhibitor Tocris Bioscience 4844
      Selective Epac2 inhibitor (IC50 = 0.3 ?M). Displays no effect on Epac1. Blocks stimulation of the Epac2-FL FRET sensor in HEK293 cells. Tocris Bioscience 4844
      Selective Epac2 inhibitor (IC50 = 0.3 muM). Displays no effect on Epac1. Blocks stimulation of the Epac2-FL FRET sensor in HEK293 cells. Tocris Bioscience 4844

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 434.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.6±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 79.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 699.75
ACD/KOC (pH 5.5): 3784.52
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 699.75
ACD/KOC (pH 7.4): 3784.52
Polar Surface Area: 47 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 37.1±7.0 dyne/cm
Molar Volume: 243.8±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-007  (Modified Grain method)
    Subcooled liquid VP: 7.62E-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):  1.024
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -6.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8888
   Biowin2 (Non-Linear Model)     :   0.8760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2119  (months      )
   Biowin4 (Primary Survey Model) :   3.1049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1271
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4045
 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):  0.00102 Pa (7.62E-006 mm Hg)
  Log Koa (Koawin est  ): 11.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  0.121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0964 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6800 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.319E+004
      Log Koc:  4.365 

 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 = 3.096 (BCF = 1246)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.305E+005  hours   (9605 days)
    Half-Life from Model Lake : 2.515E+006  hours   (1.048E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0114          1.28         1000       
   Water     7.63            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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