ChemSpider 2D Image | 6-Fluoro-2-(5-nitro-2-furyl)-1H-benzimidazole | C11H6FN3O3

6-Fluoro-2-(5-nitro-2-furyl)-1H-benzimidazole

  • Molecular FormulaC11H6FN3O3
  • Average mass247.182 Da
  • Monoisotopic mass247.039322 Da
  • ChemSpider ID139344

More details:

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

1H-Benzimidazole, 6-fluoro-2-(5-nitro-2-furanyl)- [ACD/Index Name]
6-Fluor-2-(5-nitro-2-furyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
6-Fluoro-2-(5-nitro-2-furyl)-1H-benzimidazole [ACD/IUPAC Name]
6-Fluoro-2-(5-nitro-2-furyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 5-fluoro-2-(5-nitro-2-furanyl)-, (2S-(1(R*(R*)),2-α,3-β,7-β))-
5-Fluoro-(2'-nitrofuryl)-2-benzimidazole
5-FLUORO-(2'-NITROFURYL)-2-BENZO[D]IMIDAZOLE
5-Fluoro-2-(5-nitro-2-furanyl)-1H-benzimidazole (2S-(1(R*(R*)),2-α,3-β,7-β))-
5-Fluoro-2-(5'-nitro-2'-furil)benzimidazolo [Italian]
5-Fluoro-2-(5'-nitro-2'-furyl)benzimidazole
More...

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

NSC603629 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 466.4±55.0 °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: 235.9±31.5 °C
Index of Refraction: 1.678
Molar Refractivity: 60.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.47
ACD/KOC (pH 5.5): 408.43
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.03
ACD/KOC (pH 7.4): 402.64
Polar Surface Area: 88 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 159.2±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-009  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  91.52
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -8.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4852
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0764  (months      )
   Biowin4 (Primary Survey Model) :   3.3962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1524
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1449
 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):  2.81E-005 Pa (2.11E-007 mm Hg)
  Log Koa (Koawin est  ): 10.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.794 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  0.478 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8056 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4131
      Log Koc:  3.616 

 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 = 1.138 (BCF = 13.73)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.136E+006  hours   (2.973E+005 days)
    Half-Life from Model Lake : 7.784E+007  hours   (3.244E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.00489         8.61         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement