ChemSpider 2D Image | 4,5-Bis(4-methoxyphenyl)-2-(2-thienyl)-1H-imidazole | C21H18N2O2S

4,5-Bis(4-methoxyphenyl)-2-(2-thienyl)-1H-imidazole

  • Molecular FormulaC21H18N2O2S
  • Average mass362.445 Da
  • Monoisotopic mass362.108887 Da
  • ChemSpider ID955984

More details:

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

1H-Imidazole, 4,5-bis(4-methoxyphenyl)-2-(2-thienyl)- [ACD/Index Name]
4,5-Bis(4-methoxyphenyl)-2-(2-thienyl)-1H-imidazol [German] [ACD/IUPAC Name]
4,5-Bis(4-methoxyphenyl)-2-(2-thienyl)-1H-imidazole [ACD/IUPAC Name]
4,5-Bis(4-méthoxyphényl)-2-(2-thiényl)-1H-imidazole [French] [ACD/IUPAC Name]
4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
36756-11-3 [RN]
4,5-bis(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-imidazole
4,5-Bis-(4-methoxy-phenyl)-2-thiophen-2-yl-1H-imidazole
MFCD02009154
PF4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01395647 [DBID]
EU-0038565 [DBID]
ZINC00860663 [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: 571.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 299.7±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 1814.75
ACD/KOC (pH 5.5): 5817.56
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4328.91
ACD/KOC (pH 7.4): 13877.22
Polar Surface Area: 75 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 294.3±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-014  (Modified Grain method)
    Subcooled liquid VP: 3.92E-011 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):  0.1454
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021205 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.077E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -9.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8388
   Biowin2 (Non-Linear Model)     :   0.9136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2820  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1155
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0168
 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):  5.23E-009 Pa (3.92E-011 mm Hg)
  Log Koa (Koawin est  ): 15.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  574 
       Octanol/air (Koa) model:  397 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.9400 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.47E+005
      Log Koc:  5.167 

 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 = 3.406 (BCF = 2547)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.451E+008  hours   (1.438E+007 days)
    Half-Life from Model Lake : 3.765E+009  hours   (1.569E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.0631          3.02         1000       
   Water     8.2             900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  37.5            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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