ChemSpider 2D Image | 2-(2-Thienyl)-1H-benzimidazole | C11H8N2S

2-(2-Thienyl)-1H-benzimidazole

  • Molecular FormulaC11H8N2S
  • Average mass200.260 Da
  • Monoisotopic mass200.040817 Da
  • ChemSpider ID442418

More details:

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

1H-benzimidazole, 2-(2-thienyl)- [ACD/Index Name]
2-(2-Thienyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(2-Thienyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(2-Thiényl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(2-thienyl)-1H-benzo[d]imidazole
2-(thiophen-2-yl)-1H-benzimidazole
2-(thiophen-2-yl)-1H-benzo[d]imidazole
2-(Thiophen-2-yl)benzimidazole
3878-18-0 [RN]
MFCD00179920 [MDL number]
More...

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

BAS 00255318 [DBID]
IFLab1_006030 [DBID]
MLS000061749 [DBID]
SMR000070217 [DBID]
ZINC00133515 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 412.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 203.2±16.9 °C
Index of Refraction: 1.726
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 72.30
ACD/KOC (pH 5.5): 663.84
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.97
ACD/KOC (pH 7.4): 991.42
Polar Surface Area: 57 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 149.9±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):  437.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-008  (Modified Grain method)
    Subcooled liquid VP: 9.96E-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):  170.8
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.353E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -6.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6522
   Biowin2 (Non-Linear Model)     :   0.5412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7566  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1739
   Biowin6 (MITI Non-Linear Model):   0.0821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  0.000133 Pa (9.96E-007 mm Hg)
  Log Koa (Koawin est  ): 9.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  0.000259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.449 
       Mackay model           :  0.644 
       Octanol/air (Koa) model:  0.0203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.0966 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.547 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2212
      Log Koc:  3.345 

 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 = 1.470 (BCF = 29.54)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.415E+004  hours   (2256 days)
    Half-Life from Model Lake : 5.909E+005  hours   (2.462E+004 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       0.191           3.24         1000       
   Water     22.4            360          1000       
   Soil      77.2            720          1000       
   Sediment  0.269           3.24e+003    0          
     Persistence Time: 548 hr

Click to predict properties on the Chemicalize site


Advertisement