ChemSpider 2D Image | LOR25I34HD | C7H5FO

LOR25I34HD

  • Molecular FormulaC7H5FO
  • Average mass124.112 Da
  • Monoisotopic mass124.032440 Da
  • ChemSpider ID61314

More details:






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

207-244-9 [EINECS]
455-32-3 [RN]
Benzoyl fluoride [ACD/Index Name] [ACD/IUPAC Name]
Benzoylfluorid [German] [ACD/IUPAC Name]
Fluorure de benzoyle [French] [ACD/IUPAC Name]
LOR25I34HD
(Difluoromethyl)benzene [ACD/IUPAC Name]
[455-32-3]
B101
Benzoyl fluoride 99%
More...

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

140740_ALDRICH [DBID]
MFCD00000364 [DBID]
ZINC01847403 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 154.5±9.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 54.3±12.9 °C
Index of Refraction: 1.491
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.25
ACD/KOC (pH 5.5): 184.11
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.25
ACD/KOC (pH 7.4): 184.11
Polar Surface Area: 17 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 109.9±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -28 deg C
    BP  (exp database):  154.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.064e+004
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9250.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.988E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -1.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8165
   Biowin2 (Non-Linear Model)     :   0.9546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9469  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4014
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  396 Pa (2.97 mm Hg)
  Log Koa (Koawin est  ): 3.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E-009 
       Octanol/air (Koa) model:  2.57E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.74E-007 
       Mackay model           :  6.06E-007 
       Octanol/air (Koa) model:  2.06E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7775 E-12 cm3/molecule-sec
      Half-Life =     6.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.56
      Log Koc:  1.712 

 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 = 0.165 (BCF = 1.462)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.255  hours
    Half-Life from Model Lake :      128.9  hours   (5.372 days)

 Removal In Wastewater Treatment:
    Total removal:              14.17  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.61  percent
    Total to Air:               12.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.7            144          1000       
   Water     42.9            360          1000       
   Soil      35.3            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 208 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -28 deg C
    BP  (exp database):  154.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.064e+004
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9250.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.988E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -1.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8165
   Biowin2 (Non-Linear Model)     :   0.9546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9469  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4014
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  396 Pa (2.97 mm Hg)
  Log Koa (Koawin est  ): 3.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E-009 
       Octanol/air (Koa) model:  2.57E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.74E-007 
       Mackay model           :  6.06E-007 
       Octanol/air (Koa) model:  2.06E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7775 E-12 cm3/molecule-sec
      Half-Life =     6.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.56
      Log Koc:  1.712 

 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 = 0.165 (BCF = 1.462)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.255  hours
    Half-Life from Model Lake :      128.9  hours   (5.372 days)

 Removal In Wastewater Treatment:
    Total removal:              14.17  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.61  percent
    Total to Air:               12.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.7            144          1000       
   Water     42.9            360          1000       
   Soil      35.3            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 208 hr




                    

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