ChemSpider 2D Image | 4-(Trifluoromethylthio)benzoic acid | C8H5F3O2S

4-(Trifluoromethylthio)benzoic acid

  • Molecular FormulaC8H5F3O2S
  • Average mass222.184 Da
  • Monoisotopic mass221.996231 Da
  • ChemSpider ID2058128

More details:

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

330-17-6 [RN]
4-(Trifluoromethylthio)benzoic acid [ACD/IUPAC Name]
4-[(Trifluormethyl)sulfanyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(Trifluoromethyl)sulfanyl]benzoic acid [ACD/IUPAC Name]
4-[(Trifluoromethyl)thio]benzoic acid [ACD/IUPAC Name]
625-833-2 [EINECS]
Acide 4-[(trifluorométhyl)sulfanyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(trifluoromethyl)thio]- [ACD/Index Name]
QVR DSXFFF [WLN]
[330-17-6] [RN]
More...

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

2693449 [Beilstein] [DBID]
555487_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00040906 [DBID] [MDL number]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B20104
      36/37/38 Alfa Aesar B20104
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20104
      H315-H319-H335 Alfa Aesar B20104
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20104
      Warning Alfa Aesar B20104
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20104

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

Density: 1.5±0.1 g/cm3
Boiling Point: 227.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 91.4±27.3 °C
Index of Refraction: 1.537
Molar Refractivity: 46.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 3.84
ACD/KOC (pH 5.5): 29.41
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.48
Polar Surface Area: 63 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 147.3±5.0 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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00054  (Modified Grain method)
    Subcooled liquid VP: 0.00191 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):  38.61
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.046 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 :   2.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.089E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -5.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2982
   Biowin2 (Non-Linear Model)     :   0.0325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5131
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  0.255 Pa (0.00191 mm Hg)
  Log Koa (Koawin est  ): 9.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  0.000664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000425 
       Mackay model           :  0.000942 
       Octanol/air (Koa) model:  0.0504 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1746 E-12 cm3/molecule-sec
      Half-Life =     2.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  184.6
      Log Koc:  2.266 

 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: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.505E+004  hours   (1460 days)
    Half-Life from Model Lake : 3.825E+005  hours   (1.594E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.158           49.6         1000       
   Water     12.5            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.785           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

Click to predict properties on the Chemicalize site


Advertisement