ChemSpider 2D Image | 3-Iodo-5-(trifluoromethyl)benzoic acid | C8H4F3IO2

3-Iodo-5-(trifluoromethyl)benzoic acid

  • Molecular FormulaC8H4F3IO2
  • Average mass316.016 Da
  • Monoisotopic mass315.920807 Da
  • ChemSpider ID10698388

More details:

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

28186-62-1 [RN]
3-Iod-5-(trifluormethyl)benzoesäure [German] [ACD/IUPAC Name]
3-Iodo-5-(trifluoromethyl)benzoic acid [ACD/IUPAC Name]
Acide 3-iodo-5-(trifluorométhyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-iodo-5-(trifluoromethyl)- [ACD/Index Name]
3-iodo-5-trifluoromethyl-benzoic acid
MFCD08448293 [MDL number]
PS-11437

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 323.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.6±3.0 kJ/mol
    Flash Point: 149.2±27.9 °C
    Index of Refraction: 1.562
    Molar Refractivity: 51.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 3.43
    ACD/KOC (pH 5.5): 22.06
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.00
    Polar Surface Area: 37 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 157.5±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00013  (Modified Grain method)
    Subcooled liquid VP: 0.000694 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):  3.76
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.761 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 :   2.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.438E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -5.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5051
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0308  (months      )
   Biowin4 (Primary Survey Model) :   2.9981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1583
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8154
 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):  0.0925 Pa (0.000694 mm Hg)
  Log Koa (Koawin est  ): 9.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E-005 
       Octanol/air (Koa) model:  0.000275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00117 
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.0216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5731 E-12 cm3/molecule-sec
      Half-Life =    18.664 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.5
      Log Koc:  2.224 

 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: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4776  hours   (199 days)
    Half-Life from Model Lake : 5.225E+004  hours   (2177 days)

 Removal In Wastewater Treatment:
    Total removal:              30.07  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.599           448          1000       
   Water     10.4            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  3.1             1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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