ChemSpider 2D Image | N,N-Diethyl-4-{[2-(ethylsulfanyl)-4,5-dihydro-1H-imidazol-1-yl]carbonyl}benzenesulfonamide | C16H23N3O3S2

N,N-Diethyl-4-{[2-(ethylsulfanyl)-4,5-dihydro-1H-imidazol-1-yl]carbonyl}benzenesulfonamide

  • Molecular FormulaC16H23N3O3S2
  • Average mass369.502 Da
  • Monoisotopic mass369.118073 Da
  • ChemSpider ID3312943

More details:

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

Benzenesulfonamide, N,N-diethyl-4-[[2-(ethylthio)-4,5-dihydro-1H-imidazol-1-yl]carbonyl]- [ACD/Index Name]
N,N-Diethyl-4-{[2-(ethylsulfanyl)-4,5-dihydro-1H-imidazol-1-yl]carbonyl}benzenesulfonamide [ACD/IUPAC Name]
N,N-Diéthyl-4-{[2-(éthylsulfanyl)-4,5-dihydro-1H-imidazol-1-yl]carbonyl}benzènesulfonamide [French] [ACD/IUPAC Name]
N,N-Diethyl-4-{[2-(ethylsulfanyl)-4,5-dihydro-1H-imidazol-1-yl]carbonyl}benzolsulfonamid [German] [ACD/IUPAC Name]
862826-64-0 [RN]
N,N-diethyl-4-(2-(ethylthio)-4,5-dihydro-1H-imidazole-1-carbonyl)benzenesulfonamide
N,N-diethyl-4-(2-ethylsulfanyl-4,5-dihydroimidazole-1-carbonyl)benzenesulfonamide
N,N-diethyl-4-[2-(ethylsulfanyl)-4,5-dihydro-1H-imidazole-1-carbonyl]benzene-1-sulfonamide
N,N-diethyl-4-[2-(ethylthio)-2-imidazoline-1-carbonyl]benzenesulfonamide

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

ZINC04119783 [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: 518.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.3±32.9 °C
    Index of Refraction: 1.609
    Molar Refractivity: 100.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.59
    ACD/KOC (pH 5.5): 281.97
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.59
    ACD/KOC (pH 7.4): 281.98
    Polar Surface Area: 104 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 49.0±7.0 dyne/cm
    Molar Volume: 288.9±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  30.58
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.019E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -12.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7818
   Biowin2 (Non-Linear Model)     :   0.6114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0387
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5143
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 15.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9892 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.303E+004
      Log Koc:  4.115 

 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 = 1.273 (BCF = 18.75)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.854E+011  hours   (1.606E+010 days)
    Half-Life from Model Lake : 4.205E+012  hours   (1.752E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       2.12e-006       5.58         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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