ChemSpider 2D Image | FGI-103 | C19H16N6O

FGI-103

  • Molecular FormulaC19H16N6O
  • Average mass344.370 Da
  • Monoisotopic mass344.138550 Da
  • ChemSpider ID4585571
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Benzimidazole-6-carboximidamide, 2-[(E)-2-[5-[(Z)-aminoiminomethyl]-2-benzofuranyl]ethenyl]- [ACD/Index Name]
2-[(E)-2-(5-Carbamimidoyl-1-benzofuran-2-yl)vinyl]-1H-benzimidazol-6-carboximidamid [German] [ACD/IUPAC Name]
2-[(E)-2-(5-Carbamimidoyl-1-benzofuran-2-yl)vinyl]-1H-benzimidazole-6-carboximidamide [ACD/IUPAC Name]
2-[(E)-2-(5-Carbamimidoyl-1-benzofuran-2-yl)vinyl]-1H-benzimidazole-6-carboximidamide [French] [ACD/IUPAC Name]
907169-69-1 [RN]
B14V493D7B
FGI-103 [Wiki]
2-[(E)-2-(5-amidinobenzofuran-2-yl)vinyl]-3H-benzimidazole-5-carboxamidine
2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide
2-[(E)-2-(5-carbamimidoyl-2-benzofuranyl)vinyl]-3H-benzimidazole-5-carboxamidine
More...

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

NSC369723 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 653.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 348.7±34.3 °C
Index of Refraction: 1.777
Molar Refractivity: 95.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 69.4±7.0 dyne/cm
Molar Volume: 227.3±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-015  (Modified Grain method)
    Subcooled liquid VP: 3.63E-012 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):  14.38
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.613E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -18.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5836
   Biowin2 (Non-Linear Model)     :   0.1322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2425
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0210
 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):  4.84E-010 Pa (3.63E-012 mm Hg)
  Log Koa (Koawin est  ): 20.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+003 
       Octanol/air (Koa) model:  4.17E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.4351 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 218.0351 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.610 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.589 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.127E+006
      Log Koc:  6.052 

 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 = 0.705 (BCF = 5.068)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+017  hours   (4.755E+015 days)
    Half-Life from Model Lake : 1.245E+018  hours   (5.188E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       4.87e-008       0.783        1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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