ChemSpider 2D Image | 2-thiophenecarboxamide, N-1H-benzimidazol-5-yl- | C12H9N3OS

2-thiophenecarboxamide, N-1H-benzimidazol-5-yl-

  • Molecular FormulaC12H9N3OS
  • Average mass243.284 Da
  • Monoisotopic mass243.046631 Da
  • ChemSpider ID4459427

More details:

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

2-thiophenecarboxamide, N-1H-benzimidazol-5-yl-
2-Thiophenecarboxamide, N-1H-benzimidazol-6-yl- [ACD/Index Name]
N-(1H-Benzimidazol-6-yl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(1H-Benzimidazol-6-yl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(1H-Benzimidazol-6-yl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-Thiophenecarboxamide, N-(1H-1,3-benzimidazol-5-yl)-
728036-03-1 [RN]
MFCD06017255
N-(1H-1,3-benzodiazol-5-yl)thiophene-2-carboxamide
N-(1H-benzimidazol-5-yl)thiophene-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3879/0164877 [DBID]
ZINC04625638 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 435.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.9±21.8 °C
Index of Refraction: 1.795
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.02
ACD/KOC (pH 5.5): 137.98
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.84
ACD/KOC (pH 7.4): 203.75
Polar Surface Area: 86 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 79.2±3.0 dyne/cm
Molar Volume: 163.4±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-011  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  806.3
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -11.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8419
   Biowin2 (Non-Linear Model)     :   0.9042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6073  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1725
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3998
 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):  5.84E-007 Pa (4.38E-009 mm Hg)
  Log Koa (Koawin est  ): 13.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14 
       Octanol/air (Koa) model:  7.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.6875 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  768.8
      Log Koc:  2.886 

 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 = 0.657 (BCF = 4.534)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.02E+010  hours   (8.418E+008 days)
    Half-Life from Model Lake : 2.204E+011  hours   (9.183E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.000144        1.23         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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