ChemSpider 2D Image | Acefluranol | C25H26F2O8

Acefluranol

  • Molecular FormulaC25H26F2O8
  • Average mass492.466 Da
  • Monoisotopic mass492.159576 Da
  • ChemSpider ID148965

More details:






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

1,2-Benzenediol, 4,4'-(1-ethyl-2-methyl-1,2-ethanediyl)bis[6-fluoro-, tetraacetate [ACD/Index Name]
2,3-Pentandiylbis-6-fluorbenzol-4,1,2-triyl-tetraacetat [German] [ACD/IUPAC Name]
2,3-Pentanediylbis-6-fluorobenzene-4,1,2-triyl tetraacetate [ACD/IUPAC Name]
80595-73-9 [RN]
Acefluranol
Tetraacétate de 2,3-pentanediylbis-6-fluorobenzène-4,1,2-triyle [French] [ACD/IUPAC Name]
2-(ACETYLOXY)-5-{2-[3,4-BIS(ACETYLOXY)-5-FLUOROPHENYL]PENTAN-3-YL}-3-FLUOROPHENYL ACETATE
3K0BN50QXD
Acefluranol [INN:BAN] [INN]
Acefluranolum

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

Bx 591 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 530.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 264.8±25.0 °C
Index of Refraction: 1.521
Molar Refractivity: 119.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 719.28
ACD/KOC (pH 5.5): 3859.84
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 719.28
ACD/KOC (pH 7.4): 3859.84
Polar Surface Area: 105 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 392.9±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-010  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  0.003952
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -8.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3008
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7081  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.9429  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7220
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5276
 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):  6.52E-006 Pa (4.89E-008 mm Hg)
  Log Koa (Koawin est  ): 14.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.46 
       Octanol/air (Koa) model:  229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7523 E-12 cm3/molecule-sec
      Half-Life =     0.679 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.89E+006
      Log Koc:  6.689 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.059E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.136  days   
  Kb Half-Life at pH 7:      11.364  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.084 (BCF = 1.214e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.057E+007  hours   (1.274E+006 days)
    Half-Life from Model Lake : 3.335E+008  hours   (1.39E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.00101         16.3         1000       
   Water     0.996           4.32e+003    1000       
   Soil      57.8            8.64e+003    1000       
   Sediment  41.2            3.89e+004    0          
     Persistence Time: 1.35e+004 hr




                    

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