Found 473 results

Search term: MF = 'C_{16}H_{12}Cl_{2}N_{2}OS'
ChemSpider 2D Image | 4-(2,4-Dichloro-phenyl)-1-(2-methoxy-phenyl)-1H-imidazole-2-thiol | C16H12Cl2N2OS

4-(2,4-Dichloro-phenyl)-1-(2-methoxy-phenyl)-1H-imidazole-2-thiol

  • Molecular FormulaC16H12Cl2N2OS
  • Average mass351.250 Da
  • Monoisotopic mass350.004730 Da
  • ChemSpider ID3361585

More details:

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

2H-Imidazole-2-thione, 4-(2,4-dichlorophenyl)-1,3-dihydro-1-(2-methoxyphenyl)- [ACD/Index Name]
4-(2,4-Dichlorophenyl)-1-(2-methoxyphenyl)-1,3-dihydro-2H-imidazole-2-thione [ACD/IUPAC Name]
4-(2,4-Dichlorophényl)-1-(2-méthoxyphényl)-1,3-dihydro-2H-imidazole-2-thione [French] [ACD/IUPAC Name]
4-(2,4-Dichloro-phenyl)-1-(2-methoxy-phenyl)-1H-imidazole-2-thiol
4-(2,4-Dichlorphenyl)-1-(2-methoxyphenyl)-1,3-dihydro-2H-imidazol-2-thion [German] [ACD/IUPAC Name]
306956-18-3 [RN]
4-(2,4-dichlorophenyl)-1-(2-methoxyphenyl)-1H-imidazole-2-thiol
MFCD02695895 [MDL number]

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

ZINC03885756 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 480.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.4±31.5 °C
Index of Refraction: 1.720
Molar Refractivity: 93.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2603.66
ACD/KOC (pH 5.5): 9693.24
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2601.04
ACD/KOC (pH 7.4): 9683.50
Polar Surface Area: 57 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 70.0±5.0 dyne/cm
Molar Volume: 237.2±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-010  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  5.221
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.461E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -6.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5575
   Biowin2 (Non-Linear Model)     :   0.2553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8974  (months      )
   Biowin4 (Primary Survey Model) :   3.2928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0655
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1794
 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):  5.97E-006 Pa (4.48E-008 mm Hg)
  Log Koa (Koawin est  ): 11.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.502 
       Octanol/air (Koa) model:  0.0511 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.2699 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.197 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): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3084
      Log Koc:  3.489 

 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 = 2.974 (BCF = 941.8)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.583E+005  hours   (6598 days)
    Half-Life from Model Lake : 1.728E+006  hours   (7.198E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0402          2.02         1000       
   Water     9.92            1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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