ChemSpider 2D Image | 2-Fluorobenzoic acid | C7H5FO2

2-Fluorobenzoic acid

  • Molecular FormulaC7H5FO2
  • Average mass140.112 Da
  • Monoisotopic mass140.027359 Da
  • ChemSpider ID9547

More details:






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

207-158-1 [EINECS]
2-Fluorbenzoesäure [German] [ACD/IUPAC Name]
2-Fluorobenzoic acid [ACD/IUPAC Name]
445-29-4 [RN]
Acide 2-fluorobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-fluoro- [ACD/Index Name]
o-Fluorbenzoesaeure [German]
o-Fluorobenzoic acid
QVR BF [WLN]
[445-29-4]
More...

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

64UZ32KOO4 [DBID]
412244_ALDRICH [DBID]
AI3-33424 [DBID]
BRN 0971265 [DBID]
C02359 [DBID]
CCRIS 4693 [DBID]
CHEBI:19577 [DBID]
MFCD00002405 [DBID]
MFCD01661442 [DBID]
NSC 10319 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 244.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 101.8±19.8 °C
Index of Refraction: 1.537
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.30
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 106.2±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) =  1.73
    Log Kow (Exper. database match) =  1.77
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00326  (Modified Grain method)
    MP  (exp database):  126.5 deg C
    Subcooled liquid VP: 0.0336 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):  2576
       log Kow used: 1.77 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7200 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6733.8 mg/L
    Wat Sol (Exper. database match) =  7200.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-007  atm-m3/mole
   Group Method:   1.28E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.333E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (exp database)
  Log Kaw used:  -5.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0477
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5705  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7225
   Biowin6 (MITI Non-Linear Model):   0.0703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7199
 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):  4.48 Pa (0.0336 mm Hg)
  Log Koa (Koawin est  ): 7.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-007 
       Octanol/air (Koa) model:  2.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.42E-005 
       Mackay model           :  5.36E-005 
       Octanol/air (Koa) model:  0.000223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4244 E-12 cm3/molecule-sec
      Half-Life =     7.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    90.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.96
      Log Koc:  1.379 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.77 (expkow database)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5415  hours   (225.6 days)
    Half-Life from Model Lake : 5.918E+004  hours   (2466 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.978           180          1000       
   Water     29.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0914          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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