ChemSpider 2D Image | 1,2,4-Trifluoro-3-methoxybenzene | C7H5F3O

1,2,4-Trifluoro-3-methoxybenzene

  • Molecular FormulaC7H5F3O
  • Average mass162.109 Da
  • Monoisotopic mass162.029251 Da
  • ChemSpider ID2057239

More details:

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

1,2,4-Trifluor-3-methoxybenzol [German] [ACD/IUPAC Name]
1,2,4-Trifluoro-3-methoxybenzene [ACD/IUPAC Name]
1,2,4-Trifluoro-3-méthoxybenzène [French] [ACD/IUPAC Name]
4920-34-7 [RN]
Benzene, 1,2,4-trifluoro-3-methoxy- [ACD/Index Name]
FR BF DF CO1 [WLN]
Methyl 2,3,6-trifluorophenyl ether
[4920-34-7] [RN]
2557137 [Beilstein]
JS-4215

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

MFCD01631501 [DBID]
ZINC02382167 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 147.7±35.0 °C at 760 mmHg
Vapour Pressure: 5.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.9±3.0 kJ/mol
Flash Point: 49.1±21.8 °C
Index of Refraction: 1.435
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.32
ACD/KOC (pH 5.5): 533.59
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.32
ACD/KOC (pH 7.4): 533.59
Polar Surface Area: 9 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 126.1±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  347.6
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  856.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-004  atm-m3/mole
   Group Method:   9.74E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.204E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -1.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6277
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5620  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4941
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7437
 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):  1.04E+003 Pa (7.83 mm Hg)
  Log Koa (Koawin est  ): 4.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-009 
       Octanol/air (Koa) model:  5.66E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-007 
       Mackay model           :  2.3E-007 
       Octanol/air (Koa) model:  4.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8985 E-12 cm3/molecule-sec
      Half-Life =     2.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.67E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  532.3
      Log Koc:  2.726 

 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 = 1.360 (BCF = 22.9)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.0974 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.307  hours
    Half-Life from Model Lake :        121  hours   (5.042 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.43  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.41  percent
    Total to Air:               96.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       30.9            65.9         1000       
   Water     64.8            4.32e+003    1000       
   Soil      3.46            8.64e+003    1000       
   Sediment  0.852           3.89e+004    0          
     Persistence Time: 141 hr

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