ChemSpider 2D Image | FLUTRIMAZOLE | C22H16F2N2

FLUTRIMAZOLE

  • Molecular FormulaC22H16F2N2
  • Average mass346.373 Da
  • Monoisotopic mass346.128143 Da
  • ChemSpider ID3284

More details:



Featured data source



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

1-[(2-Fluorophenyl)(4-fluorophenyl)phenylmethyl]-1H-imidazole [ACD/IUPAC Name]
1-[(2-Fluorophényl)(4-fluorophényl)phénylméthyl]-1H-imidazole [French] [ACD/IUPAC Name]
1-[(2-Fluorphenyl)(4-fluorphenyl)phenylmethyl]-1H-imidazol [German] [ACD/IUPAC Name]
1-[o-Fluoro-a-(p-fluorophenyl)-a-phenylbenzyl]imidazole
119006-77-8 [RN]
1H-Imidazole, 1-[(2-fluorophenyl)(4-fluorophenyl)phenylmethyl]- [ACD/Index Name]
6460
776S0UP252
FLUTRIMAZOLE [INN]
FLUTRIMAZOLE, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5383184 [DBID]
DivK1c_000714 [DBID]
DivK1c_001036 [DBID]
KBio1_000714 [DBID]
KBio1_001036 [DBID]
KBio2_002100 [DBID]
KBio2_004668 [DBID]
KBio2_007236 [DBID]
KBio3_002297 [DBID]
KBioGR_000923 [DBID]
More...
  • Miscellaneous
    • Safety:

      TBC SynQuest 3H32-3-8Q
    • Chemical Class:

      An imidazole antifungal agent that is imidazole in which the hydrogen attached to the nitrogen is replaced by a 2,4'-difluorotrityl group. A topical antifungal agent which displays potent broad-spectr um <ital>in vitro</ital> activity against dermatophytes, filamentous fungi and yeasts. ChEBI CHEBI:82864
    • Therapeutical Effect:

      antifungal ChemMine
    • Compound Source:

      synthetic ChemMine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 230.3±27.3 °C
Index of Refraction: 1.590
Molar Refractivity: 101.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 642.58
ACD/KOC (pH 5.5): 2345.06
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2678.82
ACD/KOC (pH 7.4): 9776.22
Polar Surface Area: 18 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 299.3±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  0.04717
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.589E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -5.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0932
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4297  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2264  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0845
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8068
 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):  2.03E-005 Pa (1.52E-007 mm Hg)
  Log Koa (Koawin est  ): 11.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  0.898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1559 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.658E+006
      Log Koc:  6.425 

 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 = 3.935 (BCF = 8603)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.899E+004  hours   (791.1 days)
    Half-Life from Model Lake : 2.073E+005  hours   (8636 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.0208          5.56         1000       
   Water     1.47            4.32e+003    1000       
   Soil      50.4            8.64e+003    1000       
   Sediment  48.1            3.89e+004    0          
     Persistence Time: 9.65e+003 hr




                    

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