ChemSpider 2D Image | Fuberidazole | C11H8N2O

Fuberidazole

  • Molecular FormulaC11H8N2O
  • Average mass184.194 Da
  • Monoisotopic mass184.063660 Da
  • ChemSpider ID18609

More details:






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

1H-Benzimidazole, 2-(2-furanyl)- [ACD/Index Name]
2-(2-Furyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(2-Furyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(2-Furyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(2-Furyl)benzimidazole
223-404-0 [EINECS]
3878-19-1 [RN]
Fuberidazole [BSI] [ISO] [Wiki]
RXD450F6C7
T56 BM DNJ C- BT5OJ [WLN]
More...

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

45515_RIEDEL [DBID]
A0601/0027824 [DBID]
AE-641/02605022 [DBID]
B 33172 [DBID]
B-33172 [DBID]
BAS 03155319 [DBID]
BAY 33172 [DBID]
Bayer 33172 [DBID]
NSC 72670 [DBID]
NSC72670 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Harmful SynQuest 4H32-1-22
      IRRITANT Matrix Scientific 077285
    • Chemical Class:

      A ring assembly consisting of benzimidazole substituted at position 2 by a 2-furyl group. A fungicide used as a seed treatment to control <ital>Fusarium</ital> spp. in cereals. ChEBI CHEBI:81926
    • Bio Activity:

      Seed dressing fungicide Zerenex Molecular [ZBioX-0377]
  • Gas Chromatography
    • Retention Index (Kovats):

      1784 (estimated with error: 89) NIST Spectra mainlib_291804, replib_301606, replib_366465
      1857 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 3878191; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1880 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 3878191; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1890.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 3878191; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 380.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 194.7±19.6 °C
Index of Refraction: 1.670
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 30.50
ACD/KOC (pH 5.5): 349.49
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.45
ACD/KOC (pH 7.4): 566.60
Polar Surface Area: 42 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 143.2±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) =  2.37
    Log Kow (Exper. database match) =  2.67
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-009  (Modified Grain method)
    MP  (exp database):  292 dec deg C
    VP  (exp database):  6.75E-09 mm Hg at 20 deg C
    Subcooled liquid VP: 2.95E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  275.5
       log Kow used: 2.67 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  71 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  265.1 mg/L
    Wat Sol (Exper. database match) =  71.00
       Exper. Ref:  TOMLIN,C (1994); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.30E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.073E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (exp database)
  Log Kaw used:  -9.027  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6599
   Biowin2 (Non-Linear Model)     :   0.5970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7921  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2217
   Biowin6 (MITI Non-Linear Model):   0.1245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  0.000393 Pa (2.95E-006 mm Hg)
  Log Koa (Koawin est  ): 11.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00763 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.216 
       Mackay model           :  0.379 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.8989 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2212
      Log Koc:  3.345 

 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 = 1.356 (BCF = 22.69)
       log Kow used: 2.67 (expkow database)

 Volatilization from Water:
    Henry LC:  2.3E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.455E+007  hours   (1.44E+006 days)
    Half-Life from Model Lake : 3.769E+008  hours   (1.57E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.00506         1.93         1000       
   Water     18.1            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.167           3.24e+003    0          
     Persistence Time: 749 hr




                    

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