ChemSpider 2D Image | 1-{3-[(4-Methylphenyl)sulfonyl]-1-imidazolidinyl}-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone | C19H20N6O3S2

1-{3-[(4-Methylphenyl)sulfonyl]-1-imidazolidinyl}-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone

  • Molecular FormulaC19H20N6O3S2
  • Average mass444.530 Da
  • Monoisotopic mass444.103821 Da
  • ChemSpider ID3600593

More details:

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

1-{3-[(4-Methylphenyl)sulfonyl]-1-imidazolidinyl}-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-{3-[(4-Methylphenyl)sulfonyl]-1-imidazolidinyl}-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-{3-[(4-Méthylphényl)sulfonyl]-1-imidazolidinyl}-2-[(1-phényl-1H-tétrazol-5-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3-[(4-methylphenyl)sulfonyl]-1-imidazolidinyl]-2-[(1-phenyl-1H-tetrazol-5-yl)thio]- [ACD/Index Name]
1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
1-{3-[(4-methylphenyl)sulfonyl]imidazolidin-1-yl}-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone
1-{3-[(4-methylphenyl)sulfonyl]imidazolidinyl}-2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))ethan-1-one
2-(1-Phenyl-1H-tetrazol-5-ylsulfanyl)-1-[3-(toluene-4-sulfonyl)-imidazolidin-1-yl]-ethanone
5-[(2-{3-[(4-methylphenyl)sulfonyl]imidazolidin-1-yl}-2-oxoethyl)thio]-1-phenyl-1H-tetrazole
832139-97-6 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 692.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 372.4±34.3 °C
    Index of Refraction: 1.719
    Molar Refractivity: 119.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.76
    ACD/KOC (pH 5.5): 294.51
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.76
    ACD/KOC (pH 7.4): 294.51
    Polar Surface Area: 135 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 65.6±7.0 dyne/cm
    Molar Volume: 301.9±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-014  (Modified Grain method)
    Subcooled liquid VP: 1.23E-011 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):  443.4
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1075.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.021E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -17.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9288
   Biowin2 (Non-Linear Model)     :   0.8537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1098  (months      )
   Biowin4 (Primary Survey Model) :   3.3482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2597
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0783
 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):  1.64E-009 Pa (1.23E-011 mm Hg)
  Log Koa (Koawin est  ): 17.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+003 
       Octanol/air (Koa) model:  1.36E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3651 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.251E+006
      Log Koc:  6.097 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.111E+015  hours   (2.546E+014 days)
    Half-Life from Model Lake : 6.667E+016  hours   (2.778E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.11e-007       4.4          1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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