ChemSpider 2D Image | 4-Acetyl-2,2-difluoro-1,3-benzodioxole | C9H6F2O3

4-Acetyl-2,2-difluoro-1,3-benzodioxole

  • Molecular FormulaC9H6F2O3
  • Average mass200.139 Da
  • Monoisotopic mass200.028503 Da
  • ChemSpider ID9162454

More details:

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

1-(2,2-Difluor-1,3-benzodioxol-4-yl)ethanon [German] [ACD/IUPAC Name]
1-(2,2-Difluoro-1,3-benzodioxol-4-yl)ethanone [ACD/IUPAC Name]
1-(2,2-Difluoro-1,3-benzodioxol-4-yl)éthanone [French] [ACD/IUPAC Name]
126120-83-0 [RN]
4-Acetyl-2,2-difluoro-1,3-benzodioxole
Ethanone, 1-(2,2-difluoro-1,3-benzodioxol-4-yl)- [ACD/Index Name]
(E)-Methyl 3-(3,5-difluoro-4-formylphenyl)acrylate
1-(2,2-Difluoro-1,3-benzodioxol-4-yl)ethan-1-one, 2',3'-(Difluoromethylenedioxy)acetophenone
1-(2,2-Difluoro-1,3-benzodioxol-4-yl)ethan-1-one; 2',3'-(Difluoromethylenedioxy)acetophenone
1-(2,2-Difluoro-2H-1,3-benzodioxol-4-yl)ethan-1-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 232.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 92.0±22.2 °C
Index of Refraction: 1.517
Molar Refractivity: 42.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.68
ACD/KOC (pH 5.5): 422.24
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.68
ACD/KOC (pH 7.4): 422.24
Polar Surface Area: 36 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 140.3±5.0 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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0119  (Modified Grain method)
    Subcooled liquid VP: 0.0223 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):  65.03
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.819E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -5.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7390
   Biowin2 (Non-Linear Model)     :   0.9232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7524
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1001
 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):  2.97 Pa (0.0223 mm Hg)
  Log Koa (Koawin est  ): 9.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  0.000272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-005 
       Mackay model           :  8.07E-005 
       Octanol/air (Koa) model:  0.0213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0586 E-12 cm3/molecule-sec
      Half-Life =     0.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.91
      Log Koc:  1.543 

 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 = 1.009 (BCF = 10.21)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.837E+004  hours   (765.3 days)
    Half-Life from Model Lake : 2.005E+005  hours   (8354 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.206           15           1000       
   Water     14.4            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.665           8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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