ChemSpider 2D Image | 1H-imidazole-2-thiol, 4-(4-chlorophenyl)-1-(4-methylphenyl)- | C16H13ClN2S

1H-imidazole-2-thiol, 4-(4-chlorophenyl)-1-(4-methylphenyl)-

  • Molecular FormulaC16H13ClN2S
  • Average mass300.806 Da
  • Monoisotopic mass300.048798 Da
  • ChemSpider ID2095154

More details:

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

1H-imidazole-2-thiol, 4-(4-chlorophenyl)-1-(4-methylphenyl)-
2H-Imidazole-2-thione, 4-(4-chlorophenyl)-1,3-dihydro-1-(4-methylphenyl)- [ACD/Index Name]
4-(4-Chlorophenyl)-1-(4-methylphenyl)-1,3-dihydro-2H-imidazole-2-thione [ACD/IUPAC Name]
4-(4-Chlorophényl)-1-(4-méthylphényl)-1,3-dihydro-2H-imidazole-2-thione [French] [ACD/IUPAC Name]
4-(4-Chlorphenyl)-1-(4-methylphenyl)-1,3-dihydro-2H-imidazol-2-thion [German] [ACD/IUPAC Name]
107605-06-1 [RN]
4-(4-chlorophenyl)-1-(4-methylphenyl)-1H-imidazole-2-thiol
4-(4-chlorophenyl)-1-(4-methylphenyl)imidazole-2-thiol
4-(4-Chloro-phenyl)-1-p-tolyl-1H-imidazole-2-thiol
5-(4-chlorophenyl)-3-(4-methylphenyl)-1H-imidazole-2-thione
More...

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

A4116/0175488 [DBID]
EU-0027301 [DBID]
ZINC00160535 [DBID]
ZINC04632435 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 445.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.5±31.5 °C
    Index of Refraction: 1.721
    Molar Refractivity: 87.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2098.43
    ACD/KOC (pH 5.5): 8306.32
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2097.92
    ACD/KOC (pH 7.4): 8304.29
    Polar Surface Area: 47 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 66.4±5.0 dyne/cm
    Molar Volume: 220.2±5.0 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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-009  (Modified Grain method)
    Subcooled liquid VP: 2.64E-007 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):  14.78
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -5.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6867
   Biowin2 (Non-Linear Model)     :   0.4975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1988  (months      )
   Biowin4 (Primary Survey Model) :   3.3853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0634
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3428
 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):  3.52E-005 Pa (2.64E-007 mm Hg)
  Log Koa (Koawin est  ): 9.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0852 
       Octanol/air (Koa) model:  0.00133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.755 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.0964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9305 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4157
      Log Koc:  3.619 

 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 = 2.837 (BCF = 686.8)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5804  hours   (241.8 days)
    Half-Life from Model Lake : 6.347E+004  hours   (2644 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.0441          1.97         1000       
   Water     11              1.44e+003    1000       
   Soil      75.5            2.88e+003    1000       
   Sediment  13.4            1.3e+004     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


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