ChemSpider 2D Image | 2,3,4-Trifluorobenzoic acid | C7H3F3O2

2,3,4-Trifluorobenzoic acid

  • Molecular FormulaC7H3F3O2
  • Average mass176.093 Da
  • Monoisotopic mass176.008514 Da
  • ChemSpider ID267773

More details:

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

2,3,4-Trifluorbenzoesäure [German] [ACD/IUPAC Name]
2,3,4-Trifluorobenzoic acid [ACD/IUPAC Name]
61079-72-9 [RN]
7476020 [Beilstein]
Acide 2,3,4-trifluorobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,3,4-trifluoro- [ACD/Index Name]
QVR BF CF DF [WLN]
"2,3,4-TRIFLUOROBENZOIC ACID"|"2,3,4-TRIFLUOROBENZOIC ACID"
[61079-72-9] [RN]
2,3,4-Trifluorobenzaldehyde [ACD/IUPAC Name]
More...

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

MFCD00061232 [DBID]
333824_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC190684 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 245.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 102.1±25.9 °C
Index of Refraction: 1.491
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: 2.16
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 114.6±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00345  (Modified Grain method)
    MP  (exp database):  141 deg C
    Subcooled liquid VP: 0.0512 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):  867.2
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6383.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-007  atm-m3/mole
   Group Method:   1.02E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.218E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -5.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5894
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6771  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6338
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9108
 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):  6.83 Pa (0.0512 mm Hg)
  Log Koa (Koawin est  ): 7.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-007 
       Octanol/air (Koa) model:  4.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.59E-005 
       Mackay model           :  3.52E-005 
       Octanol/air (Koa) model:  0.000377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9024 E-12 cm3/molecule-sec
      Half-Life =    11.853 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.55E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.49
      Log Koc:  1.816 

 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: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      763.1  hours   (31.79 days)
    Half-Life from Model Lake :       8436  hours   (351.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            284          1000       
   Water     24.7            4.32e+003    1000       
   Soil      73.9            8.64e+003    1000       
   Sediment  0.119           3.89e+004    0          
     Persistence Time: 2e+003 hr

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