ChemSpider 2D Image | 1-(5-Chloro-2-ethoxy-4-methyl-benzenesulfonyl)-2-ethyl-1H-imidazole | C14H17ClN2O3S

1-(5-Chloro-2-ethoxy-4-methyl-benzenesulfonyl)-2-ethyl-1H-imidazole

  • Molecular FormulaC14H17ClN2O3S
  • Average mass328.814 Da
  • Monoisotopic mass328.064850 Da
  • ChemSpider ID4991190

More details:

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

1-(5-Chloro-2-ethoxy-4-methyl-benzenesulfonyl)-2-ethyl-1H-imidazole
1-[(5-Chlor-2-ethoxy-4-methylphenyl)sulfonyl]-2-ethyl-1H-imidazol [German] [ACD/IUPAC Name]
1-[(5-Chloro-2-ethoxy-4-methylphenyl)sulfonyl]-2-ethyl-1H-imidazole [ACD/IUPAC Name]
1-[(5-Chloro-2-éthoxy-4-méthylphényl)sulfonyl]-2-éthyl-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-[(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl]-2-ethyl- [ACD/Index Name]
1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonyl-2-ethylimidazole
5-chloro-2-ethoxy-1-[(2-ethylimidazolyl)sulfonyl]-4-methylbenzene

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

ASN 11403846 [DBID]
ZINC04908529 [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: 512.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.8±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 84.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.58
ACD/KOC (pH 5.5): 1175.22
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.59
ACD/KOC (pH 7.4): 1175.27
Polar Surface Area: 70 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 250.0±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 9.57E-008 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):  2.259
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -8.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6498
   Biowin2 (Non-Linear Model)     :   0.4321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0581  (months      )
   Biowin4 (Primary Survey Model) :   3.1481  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0042
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3966
 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):  1.28E-005 Pa (9.57E-008 mm Hg)
  Log Koa (Koawin est  ): 12.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  0.879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3695 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2431
      Log Koc:  3.386 

 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 = 2.515 (BCF = 327)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+007  hours   (4.38E+005 days)
    Half-Life from Model Lake : 1.147E+008  hours   (4.778E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.00564         2.56         1000       
   Water     8.65            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  3.92            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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