ChemSpider 2D Image | 1-(3-Chlorophenyl)-5-phenyl-1,3-dihydro-2H-imidazole-2-thione | C15H11ClN2S

1-(3-Chlorophenyl)-5-phenyl-1,3-dihydro-2H-imidazole-2-thione

  • Molecular FormulaC15H11ClN2S
  • Average mass286.779 Da
  • Monoisotopic mass286.033142 Da
  • ChemSpider ID4143395

More details:

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

1-(3-Chlorophenyl)-5-phenyl-1,3-dihydro-2H-imidazole-2-thione [ACD/IUPAC Name]
1-(3-Chlorophényl)-5-phényl-1,3-dihydro-2H-imidazole-2-thione [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-5-phenyl-1,3-dihydro-2H-imidazol-2-thion [German] [ACD/IUPAC Name]
2H-Imidazole-2-thione, 1-(3-chlorophenyl)-1,3-dihydro-5-phenyl- [ACD/Index Name]
30192-78-0 [RN]
1-(3-Chlorophenyl)-4-oxocyclohexanecarbonitrile [ACD/IUPAC Name]
1-(3-chlorophenyl)-5-phenyl-1H-imidazole-2(3H)-thione
1-(3-CHLOROPHENYL)-5-PHENYL-3H-IMIDAZOLE-2-THIONE
1-(3-CHLOROPHENYL)-5-PHENYLIMIDAZOLE-2-THIOL
1-?(3-?chlorophenyl)?-?1,?3-?dihydro-?5-?phenyl-2H-?Imidazole-?2-?thione
More...

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

MLS000417183 [DBID]
SMR000264361 [DBID]
ZINC03440529 [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: 437.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.2±31.5 °C
    Index of Refraction: 1.740
    Molar Refractivity: 82.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 671.47
    ACD/KOC (pH 5.5): 3674.39
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 671.29
    ACD/KOC (pH 7.4): 3673.44
    Polar Surface Area: 47 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 69.6±5.0 dyne/cm
    Molar Volume: 204.4±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-009  (Modified Grain method)
    Subcooled liquid VP: 5.13E-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):  52.3
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.121E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -5.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7668
   Biowin2 (Non-Linear Model)     :   0.8040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0719
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8483
 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):  6.84E-005 Pa (5.13E-007 mm Hg)
  Log Koa (Koawin est  ): 9.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0439 
       Octanol/air (Koa) model:  0.000427 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.613 
       Mackay model           :  0.778 
       Octanol/air (Koa) model:  0.033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.8517 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.224 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): 0.696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2620
      Log Koc:  3.418 

 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 = 2.415 (BCF = 260.3)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6277  hours   (261.5 days)
    Half-Life from Model Lake : 6.862E+004  hours   (2859 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0779          2.06         1000       
   Water     16.3            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  4.32            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement