ChemSpider 2D Image | 1,3,5-Trichloro-2,4,6-trifluorobenzene | C6Cl3F3

1,3,5-Trichloro-2,4,6-trifluorobenzene

  • Molecular FormulaC6Cl3F3
  • Average mass235.418 Da
  • Monoisotopic mass233.901764 Da
  • ChemSpider ID60895

More details:






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

1,3,5-Trichlor-2,4,6-trifluorbenzol [German] [ACD/IUPAC Name]
1,3,5-Trichloro-2,4,6-trifluorobenzene [ACD/IUPAC Name]
1,3,5-Trichloro-2,4,6-trifluorobenzène [French] [ACD/IUPAC Name]
Benzene, 1,3,5-trichloro-2,4,6-trifluoro- [ACD/Index Name]
(1,3,5-Trichlorotrifluorobenzene)
[319-88-0]
1,3, 5-Trichlorotrifluorobenzene
1,3,5-Trichloro-2,4,6-Trifluorobenzene [319-88-0]
1,3,5-Trichlorotrifluorobenzene
1,3,5-Trichlorotrifluorobenzene 98%
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

282324_ALDRICH [DBID]
MFCD00000587 [DBID]
NSC 109622 [DBID]
NSC109622 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 199.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 102.2±0.0 °C
Index of Refraction: 1.505
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1380.93
ACD/KOC (pH 5.5): 6156.50
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1380.93
ACD/KOC (pH 7.4): 6156.50
Polar Surface Area: 0 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 137.9±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.391  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  198.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.867
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-003  atm-m3/mole
   Group Method:   7.39E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.132E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -0.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.3418
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8383  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0524  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0824
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3707
 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):  47.6 Pa (0.357 mm Hg)
  Log Koa (Koawin est  ): 5.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E-008 
       Octanol/air (Koa) model:  5.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.28E-006 
       Mackay model           :  5.04E-006 
       Octanol/air (Koa) model:  4.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0954 E-12 cm3/molecule-sec
      Half-Life =   112.135 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.66E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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 = 2.786 (BCF = 611.4)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.0739 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.578  hours
    Half-Life from Model Lake :      145.9  hours   (6.078 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.56  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    35.69  percent
    Total to Air:               61.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.6            2.69e+003    1000       
   Water     13.7            4.32e+003    1000       
   Soil      51.2            8.64e+003    1000       
   Sediment  22.4            3.89e+004    0          
     Persistence Time: 665 hr




                    

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