ChemSpider 2D Image | 1-Ethyl-2-(2-thienyl)-1H-benzimidazole | C13H12N2S

1-Ethyl-2-(2-thienyl)-1H-benzimidazole

  • Molecular FormulaC13H12N2S
  • Average mass228.313 Da
  • Monoisotopic mass228.072113 Da
  • ChemSpider ID811650

More details:

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

1-Ethyl-2-(2-thienyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Ethyl-2-(2-thienyl)-1H-benzimidazole [ACD/IUPAC Name]
1-Éthyl-2-(2-thiényl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-Ethyl-2-thiophen-2-yl-1H-benzoimidazole
1H-Benzimidazole, 1-ethyl-2-(2-thienyl)- [ACD/Index Name]
1-ethyl-2-(thiophen-2-yl)-1H-benzimidazole
1-ethyl-2-(thiophen-2-yl)-1H-benzo[d]imidazole
1-ethyl-2-thiophen-2-ylbenzimidazole
2-(1-ethylbenzimidazol-2-yl)thiophene
95640-67-8 [RN]

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

A3280/0139557 [DBID]
BAS 07248626 [DBID]
IFLab1_006162 [DBID]
MLS000528102 [DBID]
SMR000120676 [DBID]
ZINC00523312 [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: 400.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 195.7±26.5 °C
    Index of Refraction: 1.672
    Molar Refractivity: 69.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 304.22
    ACD/KOC (pH 5.5): 1880.29
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 435.11
    ACD/KOC (pH 7.4): 2689.28
    Polar Surface Area: 46 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 185.5±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  15.79
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -4.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6389
   Biowin2 (Non-Linear Model)     :   0.4419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6946  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1403
   Biowin6 (MITI Non-Linear Model):   0.0587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1145
 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):  0.000332 Pa (2.49E-006 mm Hg)
  Log Koa (Koawin est  ): 8.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00904 
       Octanol/air (Koa) model:  0.0001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.246 
       Mackay model           :  0.42 
       Octanol/air (Koa) model:  0.00797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1979 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7212
      Log Koc:  3.858 

 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 = 2.270 (BCF = 186.2)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2045  hours   (85.19 days)
    Half-Life from Model Lake : 2.243E+004  hours   (934.7 days)

 Removal In Wastewater Treatment:
    Total removal:              24.12  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           3.2          1000       
   Water     16.9            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.86            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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