ChemSpider 2D Image | TRIFLUOROMETHOXYBENZENE | C7H5F3O

TRIFLUOROMETHOXYBENZENE

  • Molecular FormulaC7H5F3O
  • Average mass162.109 Da
  • Monoisotopic mass162.029251 Da
  • ChemSpider ID61325

More details:

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

(Trifluormethoxy)benzol [German] [ACD/IUPAC Name]
(Trifluoromethoxy)benzene [ACD/IUPAC Name]
(Trifluorométhoxy)benzène [French] [ACD/IUPAC Name]
1-(Trifluoromethoxy)benzene
207-269-5 [EINECS]
456-55-3 [RN]
Benzene, (trifluoromethoxy)- [ACD/Index Name]
Phenyl trifluoromethyl ether
TRIFLUOROMETHOXYBENZENE
α,α,α-Trifluoroanisole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00040832 [DBID]
337064_ALDRICH [DBID]
ZINC00167127 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 102.8±35.0 °C at 760 mmHg
Vapour Pressure: 38.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.8±3.0 kJ/mol
Flash Point: 12.2±0.0 °C
Index of Refraction: 1.428
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.24
ACD/KOC (pH 5.5): 852.63
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.24
ACD/KOC (pH 7.4): 852.63
Polar Surface Area: 9 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 129.8±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) =  3.04
    Log Kow (Exper. database match) =  3.17
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  34.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -50 deg C
    BP  (exp database):  102 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  131.4
       log Kow used: 3.17 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.584E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (exp database)
  Log Kaw used:  -0.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4099
   Biowin2 (Non-Linear Model)     :   0.2859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5183
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7551
 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):  4.35E+003 Pa (32.6 mm Hg)
  Log Koa (Koawin est  ): 4.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-010 
       Octanol/air (Koa) model:  3.54E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-008 
       Mackay model           :  5.52E-008 
       Octanol/air (Koa) model:  2.83E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5040 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  479.3
      Log Koc:  2.681 

 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 = 1.741 (BCF = 55.07)
       log Kow used: 3.17 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00251 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.596  hours
    Half-Life from Model Lake :      124.2  hours   (5.174 days)

 Removal In Wastewater Treatment:
    Total removal:              52.74  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     5.43  percent
    Total to Air:               47.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.68            11.9         1000       
   Water     20.8            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.696           8.1e+003     0          
     Persistence Time: 402 hr

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