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ChemSpider 2D Image | 1-(4-Methylbenzyl)-4-(2-thienyl)-1H-imidazole | C15H14N2S

1-(4-Methylbenzyl)-4-(2-thienyl)-1H-imidazole

  • Molecular FormulaC15H14N2S
  • Average mass254.350 Da
  • Monoisotopic mass254.087769 Da
  • ChemSpider ID393609

More details:

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

1-(4-Methylbenzyl)-4-(2-thienyl)-1H-imidazol [German] [ACD/IUPAC Name]
1-(4-Methylbenzyl)-4-(2-thienyl)-1H-imidazole [ACD/IUPAC Name]
1-(4-Méthylbenzyl)-4-(2-thiényl)-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-[(4-methylphenyl)methyl]-4-(2-thienyl)- [ACD/Index Name]
4-(2-THIENYL)-1-(4-METHYLBENZYL)-1H-IMIDAZOLE
1-(4-methylbenzyl)-4-(thiophen-2-yl)-1H-imidazole
1-[(4-methylphenyl)methyl]-4-(thiophen-2-yl)-1H-imidazole
1-[(4-methylphenyl)methyl]-4-(thiophen-2-yl)imidazole
310465-11-3 [RN]
Disubstituted imidazole 1

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

654 [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: 448.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 225.0±24.6 °C
Index of Refraction: 1.642
Molar Refractivity: 78.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 357.14
ACD/KOC (pH 5.5): 1957.67
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 660.20
ACD/KOC (pH 7.4): 3618.94
Polar Surface Area: 46 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 217.7±7.0 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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-008  (Modified Grain method)
    Subcooled liquid VP: 1.18E-006 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):  3.577
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.537E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -4.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6811
   Biowin2 (Non-Linear Model)     :   0.4935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0152
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4019
 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):  0.000157 Pa (1.18E-006 mm Hg)
  Log Koa (Koawin est  ): 9.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  0.000568 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.408 
       Mackay model           :  0.604 
       Octanol/air (Koa) model:  0.0434 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.3681 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.201E+004
      Log Koc:  4.343 

 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 = 2.723 (BCF = 528.2)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3135  hours   (130.6 days)
    Half-Life from Model Lake : 3.433E+004  hours   (1431 days)

 Removal In Wastewater Treatment:
    Total removal:              53.38  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.104           2.97         1000       
   Water     14.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  9.98            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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