ChemSpider 2D Image | 2-(2-Furyl)-1H-benzimidazol-6-amine | C11H9N3O

2-(2-Furyl)-1H-benzimidazol-6-amine

  • Molecular FormulaC11H9N3O
  • Average mass199.209 Da
  • Monoisotopic mass199.074554 Da
  • ChemSpider ID650686

More details:

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

1H-Benzimidazol-6-amine, 2-(2-furanyl)- [ACD/Index Name]
2-(2-Furyl)-1H-benzimidazol-6-amin [German] [ACD/IUPAC Name]
2-(2-Furyl)-1H-benzimidazol-6-amine [ACD/IUPAC Name]
2-(2-Furyl)-1H-benzimidazol-6-amine [French] [ACD/IUPAC Name]
2-(furan-2-yl)-1H-1,3-benzodiazol-5-amine
2-Furan-2-yl-1H-benzoimidazol-5-ylamine
37128-74-8 [RN]
MFCD01238347 [MDL number]
1H-Benzimidazol-5-amine, 2-(2-furanyl)- (9CI)
1H-BENZO[D]IMIDAZOL-5-AMINE,2-(FURAN-2-YL)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0076627 [DBID]
ZINC00184648 [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: 466.6±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 236.0±28.2 °C
    Index of Refraction: 1.725
    Molar Refractivity: 57.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 1.49
    ACD/KOC (pH 5.5): 30.46
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.24
    ACD/KOC (pH 7.4): 127.48
    Polar Surface Area: 68 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 68.2±3.0 dyne/cm
    Molar Volume: 145.5±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-009  (Modified Grain method)
    Subcooled liquid VP: 3.84E-007 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):  2545
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3374.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.837E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -9.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4190
   Biowin2 (Non-Linear Model)     :   0.1510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0111
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0143
 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):  5.12E-005 Pa (3.84E-007 mm Hg)
  Log Koa (Koawin est  ): 10.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0586 
       Octanol/air (Koa) model:  0.0171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.679 
       Mackay model           :  0.824 
       Octanol/air (Koa) model:  0.577 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.3582 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.485 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3582
      Log Koc:  3.554 

 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 = 0.418 (BCF = 2.615)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.322E+007  hours   (3.467E+006 days)
    Half-Life from Model Lake : 9.078E+008  hours   (3.783E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000442        0.949        1000       
   Water     33.9            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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