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Search term: MF = 'C_{17}H_{17}ClN_{2}O_{3}S'
ChemSpider 2D Image | 1-[(4-Chloro-3-ethoxyphenyl)sulfonyl]-2-phenyl-4,5-dihydro-1H-imidazole | C17H17ClN2O3S

1-[(4-Chloro-3-ethoxyphenyl)sulfonyl]-2-phenyl-4,5-dihydro-1H-imidazole

  • Molecular FormulaC17H17ClN2O3S
  • Average mass364.846 Da
  • Monoisotopic mass364.064850 Da
  • ChemSpider ID2239018

More details:

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

1-[(4-Chlor-3-ethoxyphenyl)sulfonyl]-2-phenyl-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
1-[(4-Chloro-3-ethoxyphenyl)sulfonyl]-2-phenyl-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
1-[(4-Chloro-3-éthoxyphényl)sulfonyl]-2-phényl-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-[(4-chloro-3-ethoxyphenyl)sulfonyl]-4,5-dihydro-2-phenyl- [ACD/Index Name]
1-((4-chloro-3-ethoxyphenyl)sulfonyl)-2-phenyl-4,5-dihydro-1H-imidazole
1-(4-chloro-3-ethoxybenzenesulfonyl)-2-phenyl-4,5-dihydro-1H-imidazole
1-(4-chloro-3-ethoxyphenyl)sulfonyl-2-phenyl-4,5-dihydroimidazole
1-chloro-2-ethoxy-4-[(2-phenyl(2-imidazolinyl))sulfonyl]benzene
2-chloro-5-[(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)sulfonyl]phenyl ethyl ether
713500-85-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/42911225 [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: 514.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 264.8±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 95.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 280.26
    ACD/KOC (pH 5.5): 1965.94
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 280.26
    ACD/KOC (pH 7.4): 1965.94
    Polar Surface Area: 67 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 271.4±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-010  (Modified Grain method)
    Subcooled liquid VP: 7.71E-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):  0.9468
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.964E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -7.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6514
   Biowin2 (Non-Linear Model)     :   0.4650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1502  (months      )
   Biowin4 (Primary Survey Model) :   3.2380  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0169
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2270
 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):  1.03E-005 Pa (7.71E-008 mm Hg)
  Log Koa (Koawin est  ): 12.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  0.494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3845 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.243E+004
      Log Koc:  4.966 

 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 = 2.659 (BCF = 456.3)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.023E+006  hours   (1.676E+005 days)
    Half-Life from Model Lake : 4.389E+007  hours   (1.829E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.0184          13.2         1000       
   Water     8.23            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  5.85            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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