Found 127 results

Search term: MF = 'C_{8}H_{3}Cl_{2}F_{3}O_{2}'
ChemSpider 2D Image | 2,3-Dichloro-4-(trifluoromethyl)benzoic acid | C8H3Cl2F3O2

2,3-Dichloro-4-(trifluoromethyl)benzoic acid

  • Molecular FormulaC8H3Cl2F3O2
  • Average mass259.009 Da
  • Monoisotopic mass257.946228 Da
  • ChemSpider ID9711005

More details:

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

2,3-Dichlor-4-(trifluormethyl)benzoesäure [German] [ACD/IUPAC Name]
2,3-Dichloro-4-(trifluoromethyl)benzoic acid [ACD/IUPAC Name]
871254-69-2 [RN]
Acide 2,3-dichloro-4-(trifluorométhyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,3-dichloro-4-(trifluoromethyl)- [ACD/Index Name]
AGN-PC-00B3RG
AKOS024263373
MFCD28505055

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

Density: 1.6±0.1 g/cm3
Boiling Point: 293.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 131.1±27.3 °C
Index of Refraction: 1.514
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.81
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.87
Polar Surface Area: 37 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 159.4±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000288  (Modified Grain method)
    Subcooled liquid VP: 0.00145 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):  12.37
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.036 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 :   5.17E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.935E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -4.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0842
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7885  (months      )
   Biowin4 (Primary Survey Model) :   2.8767  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3995
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1063
 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):  0.193 Pa (0.00145 mm Hg)
  Log Koa (Koawin est  ): 8.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00056 
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.00557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5424 E-12 cm3/molecule-sec
      Half-Life =    19.718 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  288.6
      Log Koc:  2.460 

 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: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1824  hours   (76.01 days)
    Half-Life from Model Lake : 2.004E+004  hours   (834.8 days)

 Removal In Wastewater Treatment:
    Total removal:              21.14  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.967           473          1000       
   Water     11.8            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  2.06            1.3e+004     0          
     Persistence Time: 2.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement