ChemSpider 2D Image | Fluoroethylflumazenil | C16H15F2N3O3

Fluoroethylflumazenil

  • Molecular FormulaC16H15F2N3O3
  • Average mass335.305 Da
  • Monoisotopic mass335.108154 Da
  • ChemSpider ID4932193

More details:

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

Fluoroethylflumazenil
2′-Fluorflumazenil
3′-(2-Fluoroethyl)flumazenil
4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8-fluoro-5-(2-fluoroethyl)-5,6-dihydro-6-oxo-, ethyl ester [ACD/Index Name]
8-Fluoro-5-(2-fluoroéthyl)-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazépine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 8-fluoro-5-(2-fluoroethyl)-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate [ACD/IUPAC Name]
Ethyl-8-fluor-5-(2-fluorethyl)-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-3-carboxylat [German] [ACD/IUPAC Name]
FFMZ

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

Density: 1.4±0.1 g/cm3
Boiling Point: 551.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.5±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 82.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.96
ACD/KOC (pH 5.5): 109.45
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.96
ACD/KOC (pH 7.4): 109.46
Polar Surface Area: 64 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 236.9±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-010  (Modified Grain method)
    Subcooled liquid VP: 3.22E-008 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):  33.36
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  237.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.457E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -13.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1623
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1372  (months      )
   Biowin4 (Primary Survey Model) :   3.8118  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3455
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0494
 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):  4.29E-006 Pa (3.22E-008 mm Hg)
  Log Koa (Koawin est  ): 15.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1555 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1119
      Log Koc:  3.049 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.424 (BCF = 2.657)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.108E+012  hours   (1.712E+011 days)
    Half-Life from Model Lake : 4.481E+013  hours   (1.867E+012 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       9.54e-008       11.1         1000       
   Water     35.5            1.44e+003    1000       
   Soil      64.4            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.47e+003 hr

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