ChemSpider 2D Image | 2-Ethyl-1-(5-methoxy-2,4-dimethyl-benzenesulfonyl)-4-methyl-1H-imidazole | C15H20N2O3S

2-Ethyl-1-(5-methoxy-2,4-dimethyl-benzenesulfonyl)-4-methyl-1H-imidazole

  • Molecular FormulaC15H20N2O3S
  • Average mass308.396 Da
  • Monoisotopic mass308.119476 Da
  • ChemSpider ID559587

More details:

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

1H-Imidazole, 2-ethyl-1-[(5-methoxy-2,4-dimethylphenyl)sulfonyl]-4-methyl- [ACD/Index Name]
2-Ethyl-1-(5-methoxy-2,4-dimethyl-benzenesulfonyl)-4-methyl-1H-imidazole
2-Ethyl-1-[(5-methoxy-2,4-dimethylphenyl)sulfonyl]-4-methyl-1H-imidazol [German] [ACD/IUPAC Name]
2-Ethyl-1-[(5-methoxy-2,4-dimethylphenyl)sulfonyl]-4-methyl-1H-imidazole [ACD/IUPAC Name]
2-Éthyl-1-[(5-méthoxy-2,4-diméthylphényl)sulfonyl]-4-méthyl-1H-imidazole [French] [ACD/IUPAC Name]
2-ethyl-1-((5-methoxy-2,4-dimethylphenyl)sulfonyl)-4-methyl-1H-imidazole
2-ethyl-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-4-methylimidazole
433695-54-6 [RN]
5-[(2-ethyl-4-methyl-1H-imidazol-1-yl)sulfonyl]-2,4-dimethylphenyl methyl ether
AC1LD9LJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03391727 [DBID]
MLS000068651 [DBID]
SMR000012292 [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: 490.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 250.1±31.5 °C
    Index of Refraction: 1.571
    Molar Refractivity: 83.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.32
    ACD/KOC (pH 5.5): 874.04
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 90.33
    ACD/KOC (pH 7.4): 874.20
    Polar Surface Area: 70 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 39.8±7.0 dyne/cm
    Molar Volume: 255.0±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-007 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):  3.234
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.635E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -8.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9513
   Biowin2 (Non-Linear Model)     :   0.9603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1601  (months      )
   Biowin4 (Primary Survey Model) :   3.2058  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0840
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6684
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 12.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.7469 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2135
      Log Koc:  3.329 

 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 = 2.483 (BCF = 304.1)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.292E+006  hours   (3.455E+005 days)
    Half-Life from Model Lake : 9.046E+007  hours   (3.769E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.00472         2.07         1000       
   Water     8.72            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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