ChemSpider 2D Image | 4,5-Diphenyl-2-imidazolethiol | C15H12N2S

4,5-Diphenyl-2-imidazolethiol

  • Molecular FormulaC15H12N2S
  • Average mass252.334 Da
  • Monoisotopic mass252.072113 Da
  • ChemSpider ID591839

More details:

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

219-077-9 [EINECS]
2349-58-8 [RN]
2H-Imidazole-2-thione, 1,3-dihydro-4,5-diphenyl- [ACD/Index Name]
4,5-Diphenyl-1,3-dihydro-2H-imidazol-2-thion [German] [ACD/IUPAC Name]
4,5-Diphenyl-1,3-dihydro-2H-imidazole-2-thione [ACD/IUPAC Name]
4,5-Diphényl-1,3-dihydro-2H-imidazole-2-thione [French] [ACD/IUPAC Name]
4,5-Diphenyl-1H-imidazol-2-ylhydrosulfide
4,5-Diphenyl-2-imidazolethiol
MFCD00005189 [MDL number]
[2349-58-8] [RN]
More...

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

187613 [DBID]
127892_ALDRICH [DBID]
AI3-61112 [DBID]
e2 [DBID]
Maybridge1_004332 [DBID]
ZINC00043839 [DBID]
ZINC00119379 [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: 438.8±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.2±29.6 °C
Index of Refraction: 1.669
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 4.02
ACD/KOC (pH 5.5): 27.15
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 2.44
ACD/KOC (pH 7.4): 16.52
Polar Surface Area: 67 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 204.2±3.0 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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-008  (Modified Grain method)
    Subcooled liquid VP: 6.07E-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):  909.3
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.418E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -7.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0937
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1703
   Biowin6 (MITI Non-Linear Model):   0.0647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2497
 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):  8.09E-005 Pa (6.07E-007 mm Hg)
  Log Koa (Koawin est  ): 9.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0371 
       Octanol/air (Koa) model:  0.00213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.572 
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  0.146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.2663 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.758 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.66 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9484
      Log Koc:  3.977 

 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 = 1.473 (BCF = 29.73)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     5E+005  hours   (2.083E+004 days)
    Half-Life from Model Lake : 5.455E+006  hours   (2.273E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.0172          0.635        1000       
   Water     17.5            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.27            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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