ChemSpider 2D Image | 4-(3,4-Dimethyl-phenyl)-1-phenyl-1H-imidazole-2-thiol | C17H16N2S

4-(3,4-Dimethyl-phenyl)-1-phenyl-1H-imidazole-2-thiol

  • Molecular FormulaC17H16N2S
  • Average mass280.387 Da
  • Monoisotopic mass280.103424 Da
  • ChemSpider ID3078786

More details:

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

2H-Imidazole-2-thione, 4-(3,4-dimethylphenyl)-1,3-dihydro-1-phenyl- [ACD/Index Name]
4-(3,4-Dimethylphenyl)-1-phenyl-1,3-dihydro-2H-imidazol-2-thion [German] [ACD/IUPAC Name]
4-(3,4-Dimethylphenyl)-1-phenyl-1,3-dihydro-2H-imidazole-2-thione [ACD/IUPAC Name]
4-(3,4-Diméthylphényl)-1-phényl-1,3-dihydro-2H-imidazole-2-thione [French] [ACD/IUPAC Name]
4-(3,4-Dimethyl-phenyl)-1-phenyl-1H-imidazole-2-thiol
4-(3,4-dimethylphenyl)-1-phenyl-4-imidazoline-2-thione
730951-45-8 [RN]
MFCD04621704 [MDL number]

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

ZINC03278555 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.4±31.5 °C
Index of Refraction: 1.699
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1284.13
ACD/KOC (pH 5.5): 5844.41
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1283.97
ACD/KOC (pH 7.4): 5843.69
Polar Surface Area: 47 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 225.1±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-009  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  23.49
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -4.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0616
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1595
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0941
 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):  5.29E-005 Pa (3.97E-007 mm Hg)
  Log Koa (Koawin est  ): 9.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0567 
       Octanol/air (Koa) model:  0.000729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.672 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  0.0551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.8390 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 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): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4244
      Log Koc:  3.628 

 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 = 2.762 (BCF = 578.1)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3772  hours   (157.2 days)
    Half-Life from Model Lake : 4.129E+004  hours   (1721 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0691          1.94         1000       
   Water     14.7            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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