ChemSpider 2D Image | 1-(Difluoromethyl)-3-fluorobenzene | C7H5F3

1-(Difluoromethyl)-3-fluorobenzene

  • Molecular FormulaC7H5F3
  • Average mass146.110 Da
  • Monoisotopic mass146.034332 Da
  • ChemSpider ID2041933

More details:

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

1-(Difluormethyl)-3-fluorbenzol [German] [ACD/IUPAC Name]
1-(Difluoromethyl)-3-fluorobenzene [ACD/IUPAC Name]
1-(Difluorométhyl)-3-fluorobenzène [French] [ACD/IUPAC Name]
26029-52-7 [RN]
3-(Difluoromethyl)-1-fluorobenzene
Benzene, 1-(difluoromethyl)-3-fluoro- [ACD/Index Name]
MFCD06657983 [MDL number]
[26029-52-7] [RN]
1-Fluoro-3-(Difluoromethyl)benzene (en)
2267-30-3 [RN]
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  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      120 deg C / 0 mmHg (393.15 °C / 760 mmHg) Manchester Organics S15245
      120 °C Oakwood 023921
      74 °C / 130 mm (132.8981 °C / 760 mmHg) Oakwood
      74 °C / 130 mm (132.8981 °C / 760 mmHg) Oakwood 023921

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

Density: 1.2±0.1 g/cm3
Boiling Point: 124.9±30.0 °C at 760 mmHg
Vapour Pressure: 15.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 22.6±12.5 °C
Index of Refraction: 1.431
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.93
ACD/KOC (pH 5.5): 667.17
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.93
ACD/KOC (pH 7.4): 667.17
Polar Surface Area: 0 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 121.6±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  110.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  525.4
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.562E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  0.051  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1320
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3527
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4875
 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):  2.93E+003 Pa (22 mm Hg)
  Log Koa (Koawin est  ): 2.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-009 
       Octanol/air (Koa) model:  7.74E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.69E-008 
       Mackay model           :  8.18E-008 
       Octanol/air (Koa) model:  6.2E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5361 E-12 cm3/molecule-sec
      Half-Life =     4.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.94E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 1.262 (BCF = 18.3)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.0275 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.259  hours
    Half-Life from Model Lake :      115.1  hours   (4.795 days)

 Removal In Wastewater Treatment:
    Total removal:              91.49  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.25  percent
    Total to Air:               90.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.8            101          1000       
   Water     55.4            900          1000       
   Soil      8.3             1.8e+003     1000       
   Sediment  0.498           8.1e+003     0          
     Persistence Time: 142 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  110.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  525.4
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.562E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  0.051  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1320
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3527
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4875
 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):  2.93E+003 Pa (22 mm Hg)
  Log Koa (Koawin est  ): 2.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-009 
       Octanol/air (Koa) model:  7.74E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.69E-008 
       Mackay model           :  8.18E-008 
       Octanol/air (Koa) model:  6.2E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5361 E-12 cm3/molecule-sec
      Half-Life =     4.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.94E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 1.262 (BCF = 18.3)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.0275 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.259  hours
    Half-Life from Model Lake :      115.1  hours   (4.795 days)

 Removal In Wastewater Treatment:
    Total removal:              91.49  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.25  percent
    Total to Air:               90.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.8            101          1000       
   Water     55.4            900          1000       
   Soil      8.3             1.8e+003     1000       
   Sediment  0.498           8.1e+003     0          
     Persistence Time: 142 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  110.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  525.4
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.562E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  0.051  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1320
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3527
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4875
 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):  2.93E+003 Pa (22 mm Hg)
  Log Koa (Koawin est  ): 2.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-009 
       Octanol/air (Koa) model:  7.74E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.69E-008 
       Mackay model           :  8.18E-008 
       Octanol/air (Koa) model:  6.2E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5361 E-12 cm3/molecule-sec
      Half-Life =     4.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.94E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 1.262 (BCF = 18.3)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.0275 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.259  hours
    Half-Life from Model Lake :      115.1  hours   (4.795 days)

 Removal In Wastewater Treatment:
    Total removal:              91.49  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.25  percent
    Total to Air:               90.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.8            101          1000       
   Water     55.4            900          1000       
   Soil      8.3             1.8e+003     1000       
   Sediment  0.498           8.1e+003     0          
     Persistence Time: 142 hr

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