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ChemSpider 2D Image | 1-Methyl-2-(5-methyl-2-thienyl)-1H-benzimidazole | C13H12N2S

1-Methyl-2-(5-methyl-2-thienyl)-1H-benzimidazole

  • Molecular FormulaC13H12N2S
  • Average mass228.313 Da
  • Monoisotopic mass228.072113 Da
  • ChemSpider ID2201298

More details:

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

1H-Benzimidazole, 1-methyl-2-(5-methyl-2-thienyl)- [ACD/Index Name]
1-Methyl-2-(5-methyl-2-thienyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Methyl-2-(5-methyl-2-thienyl)-1H-benzimidazole [ACD/IUPAC Name]
1-Méthyl-2-(5-méthyl-2-thiényl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-methyl-2-(5-methylthiophen-2-yl)-1H-benzimidazole
1-methyl-2-(5-methylthiophen-2-yl)benzimidazole
78706-14-6 [RN]
AC1MFYX7
AGN-PC-0KMRYQ
AKOS022129545
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04846074 [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: 408.1±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 200.6±29.3 °C
    Index of Refraction: 1.674
    Molar Refractivity: 69.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 249.71
    ACD/KOC (pH 5.5): 1657.21
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 339.03
    ACD/KOC (pH 7.4): 2250.02
    Polar Surface Area: 46 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 184.6±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-008  (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):  14.14
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.040E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -4.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6935
   Biowin2 (Non-Linear Model)     :   0.5851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6198  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1241
   Biowin6 (MITI Non-Linear Model):   0.0466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1878
 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  ): 8.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00904 
       Octanol/air (Koa) model:  0.000136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.246 
       Mackay model           :  0.42 
       Octanol/air (Koa) model:  0.0107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1078 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.544 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    :  6045
      Log Koc:  3.781 

 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 = 2.313 (BCF = 205.7)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2459  hours   (102.5 days)
    Half-Life from Model Lake : 2.695E+004  hours   (1123 days)

 Removal In Wastewater Treatment:
    Total removal:              26.14  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.119           3.09         1000       
   Water     16.7            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  3.2             8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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