ChemSpider 2D Image | N-(1H-Benzimidazol-2-ylmethyl)-2-thiophenecarboxamide | C13H11N3OS

N-(1H-Benzimidazol-2-ylmethyl)-2-thiophenecarboxamide

  • Molecular FormulaC13H11N3OS
  • Average mass257.311 Da
  • Monoisotopic mass257.062286 Da
  • ChemSpider ID656747

More details:

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

2-Thiophenecarboxamide, N-(1H-benzimidazol-2-ylmethyl)- [ACD/Index Name]
N-(1H-Benzimidazol-2-ylmethyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(1H-Benzimidazol-2-ylmethyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(1H-Benzimidazol-2-ylméthyl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
850921-05-0 [RN]
N-(1H-benzimidazol-2-ylmethyl)thiophene-2-carboxamide
N-(benzimidazol-2-ylmethyl)-2-thienylcarboxamide

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

EU-0056160 [DBID]
IFLab1_002553 [DBID]
MLS000101368 [DBID]
SMR000017761 [DBID]
ZINC00200680 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 615.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.3±25.9 °C
    Index of Refraction: 1.717
    Molar Refractivity: 73.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 12.85
    ACD/KOC (pH 5.5): 189.85
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.25
    ACD/KOC (pH 7.4): 299.14
    Polar Surface Area: 86 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 68.1±3.0 dyne/cm
    Molar Volume: 185.6±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-011  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  444.4
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  538.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.752E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -12.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8352
   Biowin2 (Non-Linear Model)     :   0.8856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0751
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4071
 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):  2.95E-007 Pa (2.21E-009 mm Hg)
  Log Koa (Koawin est  ): 14.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  38.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.4714 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1065
      Log Koc:  3.027 

 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 = 0.820 (BCF = 6.602)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.477E+010  hours   (2.699E+009 days)
    Half-Life from Model Lake : 7.066E+011  hours   (2.944E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       8.75e-005       2.39         1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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