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ChemSpider 2D Image | N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-thiophenecarboxamide | C14H13N3OS

N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-thiophenecarboxamide

  • Molecular FormulaC14H13N3OS
  • Average mass271.337 Da
  • Monoisotopic mass271.077942 Da
  • ChemSpider ID629641

More details:

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

2-Thiophenecarboxamide, N-[2-(1H-benzimidazol-2-yl)ethyl]- [ACD/Index Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)éthyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-[2-(1H-benzimidazol-2-yl)ethyl]thiophene-2-carboxamide
303122-39-6 [RN]
AC1LF14X
AC1Q5P4O
AGN-PC-0JVFXA
MolPort-000-307-879
More...

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

BAS 00556258 [DBID]
TimTec1_001485 [DBID]
ZINC00123446 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 623.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 330.8±25.9 °C
    Index of Refraction: 1.696
    Molar Refractivity: 77.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 9.64
    ACD/KOC (pH 5.5): 130.40
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.17
    ACD/KOC (pH 7.4): 367.45
    Polar Surface Area: 86 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 202.1±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-012  (Modified Grain method)
    Subcooled liquid VP: 1.11E-009 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):  141
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -12.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8832
   Biowin2 (Non-Linear Model)     :   0.9186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4705  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0828
   Biowin6 (MITI Non-Linear Model):   0.0364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4956
 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):  1.48E-007 Pa (1.11E-009 mm Hg)
  Log Koa (Koawin est  ): 14.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.3 
       Octanol/air (Koa) model:  89.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.5010 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1965
      Log Koc:  3.293 

 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 = 1.198 (BCF = 15.77)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.997E+010  hours   (2.082E+009 days)
    Half-Life from Model Lake : 5.451E+011  hours   (2.271E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.000204        2.34         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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