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Search term: 175201-50-0 (Found by approved synonym)
ChemSpider 2D Image | 4,5-Dichloro-1H-imidazole-1-ethanethioamide | C5H5Cl2N3S

4,5-Dichloro-1H-imidazole-1-ethanethioamide

  • Molecular FormulaC5H5Cl2N3S
  • Average mass210.084 Da
  • Monoisotopic mass208.958130 Da
  • ChemSpider ID2058744

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

175201-50-0 [RN]
1H-Imidazole-1-ethanethioamide, 4,5-dichloro- [ACD/Index Name]
2-(4,5-Dichlor-1H-imidazol-1-yl)ethanthioamid [German] [ACD/IUPAC Name]
2-(4,5-DICHLORO-1H-IMIDAZOL-1-YL)ETHANETHIOAMIDE [ACD/IUPAC Name]
2-(4,5-Dichloro-1H-imidazol-1-yl)éthanethioamide [French] [ACD/IUPAC Name]
4,5-Dichloro-1H-imidazole-1-ethanethioamide
(4,5-Dichloroimidazol-1-yl)thioacetamide
[175201-50-0] [RN]
1-amino-2-(4,5-dichloroimidazolyl)ethane-1-thione
1H-Imidazole-1-ethanethioamide,4,5-dichloro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02159647 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 422.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.3±31.5 °C
    Index of Refraction: 1.710
    Molar Refractivity: 48.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.79
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.39
    ACD/KOC (pH 5.5): 116.20
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 5.39
    ACD/KOC (pH 7.4): 116.23
    Polar Surface Area: 76 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 56.6±7.0 dyne/cm
    Molar Volume: 124.0±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  1283
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1029.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.176E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -6.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4928
   Biowin2 (Non-Linear Model)     :   0.2118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2838
   Biowin6 (MITI Non-Linear Model):   0.0730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6058
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 8.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  8.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.00666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2177 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.83
      Log Koc:  1.275 

 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 = 0.635 (BCF = 4.316)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.204E+005  hours   (9184 days)
    Half-Life from Model Lake : 2.405E+006  hours   (1.002E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0385          10.2         1000       
   Water     28.8            900          1000       
   Soil      71.1            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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