ChemSpider 2D Image | 2,6-Dinitro-4-(trifluoromethyl)benzenesulfonic acid | C7H3F3N2O7S

2,6-Dinitro-4-(trifluoromethyl)benzenesulfonic acid

  • Molecular FormulaC7H3F3N2O7S
  • Average mass316.168 Da
  • Monoisotopic mass315.961304 Da
  • ChemSpider ID164344

More details:

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

2,6-Dinitro-4-(trifluormethyl)benzolsulfonsäure [German] [ACD/IUPAC Name]
2,6-Dinitro-4-(trifluoromethyl)benzenesulfonic acid [ACD/IUPAC Name]
Acide 2,6-dinitro-4-(trifluorométhyl)benzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 2,6-dinitro-4-(trifluoromethyl)- [ACD/Index Name]
2,6-Dinitro-4-trifluoromethylbenzenesulfonate
2,6-dinitro-4-trifluoromethylbenzenesulfonic acid
2,6-Dinitro-tfmbsa
4-Trifluoromethyl-2,6-dinitrophenyl sulfonate
54495-25-9 [RN]
54729-99-6 [RN]
More...

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.552
Molar Refractivity: 54.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): -3.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 169.4±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) =  -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-010  (Modified Grain method)
    Subcooled liquid VP: 1.66E-008 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):  1.225e+004
       log Kow used: -0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (KowWin est)
  Log Kaw used:  -10.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7572
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7906  (months      )
   Biowin4 (Primary Survey Model) :   2.9220  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5129
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1597
 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):  2.21E-006 Pa (1.66E-008 mm Hg)
  Log Koa (Koawin est  ): 10.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  0.00474 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1405 E-12 cm3/molecule-sec
      Half-Life =    76.138 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.8
      Log Koc:  2.067 

 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: -0.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.053E+009  hours   (1.272E+008 days)
    Half-Life from Model Lake :  3.33E+010  hours   (1.388E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000266        1.83e+003    1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement