ChemSpider 2D Image | 1,2,4-Trifluorobenzene | C6H3F3

1,2,4-Trifluorobenzene

  • Molecular FormulaC6H3F3
  • Average mass132.083 Da
  • Monoisotopic mass132.018692 Da
  • ChemSpider ID21111799

More details:






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

1,2,4-Trifluorbenzol [German] [ACD/IUPAC Name]
1,2,4-Trifluorobenzene [ACD/IUPAC Name]
1,2,4-Trifluorobenzène [French] [ACD/IUPAC Name]
2042865
206-684-9 [EINECS]
367-23-7 [RN]
Benzene, 1,2,4-trifluoro- [ACD/Index Name]
FR BF DF [WLN]
"BENZENE, 1,2,4-TRIFLUORO-"
1,2,4-​trifluorobenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00000305 [DBID]
QWW4HNQ0L1 [DBID]
196843_ALDRICH [DBID]
CCRIS 4693 [DBID]
CCRIS 6892 [DBID]
NSC10263 [DBID]
UNII:QWW4HNQ0L1 [DBID]
UNII-QWW4HNQ0L1 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 90.7±20.0 °C at 760 mmHg
Vapour Pressure: 62.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: 4.4±0.0 °C
Index of Refraction: 1.428
Molar Refractivity: 26.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.28
ACD/KOC (pH 5.5): 464.00
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.28
ACD/KOC (pH 7.4): 464.00
Polar Surface Area: 0 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 102.1±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) =  2.59
    Log Kow (Exper. database match) =  2.52
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  85.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  57.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  90 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  635.6
       log Kow used: 2.52 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1483.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-003  atm-m3/mole
   Group Method:   1.20E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.570E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (exp database)
  Log Kaw used:  -0.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7453
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6865  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3960
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  7.33E+003 Pa (55 mm Hg)
  Log Koa (Koawin est  ): 2.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E-010 
       Octanol/air (Koa) model:  2.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.48E-008 
       Mackay model           :  3.27E-008 
       Octanol/air (Koa) model:  1.86E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0327 E-12 cm3/molecule-sec
      Half-Life =    10.358 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.38E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 1.240 (BCF = 17.39)
       log Kow used: 2.52 (expkow database)

 Volatilization from Water:
    Henry LC:  0.12 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.178  hours
    Half-Life from Model Lake :      109.2  hours   (4.551 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.90  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.06  percent
    Total to Air:               96.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       42.3            249          1000       
   Water     55.3            4.32e+003    1000       
   Soil      1.88            8.64e+003    1000       
   Sediment  0.519           3.89e+004    0          
     Persistence Time: 165 hr




                    

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