ChemSpider 2D Image | 4-(Trifluoromethyl)benzaldehyde | C8H5F3O

4-(Trifluoromethyl)benzaldehyde

  • Molecular FormulaC8H5F3O
  • Average mass174.120 Da
  • Monoisotopic mass174.029251 Da
  • ChemSpider ID61311

More details:

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

1101680 [Beilstein]
207-240-7 [EINECS]
4-(Trifluormethyl)benzaldehyd [German] [ACD/IUPAC Name]
4-(Trifluormethyl)benzolcarbaldehyd
4-(Trifluoromethyl)benzaldehyde [ACD/IUPAC Name]
4-(Trifluorométhyl)benzaldéhyde [French] [ACD/IUPAC Name]
455-19-6 [RN]
Benzaldehyde, 4-(trifluoromethyl)- [ACD/Index Name]
p-(Trifluoromethyl)benzaldehyde
VHR DXFFF [WLN]
More...

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

224944_ALDRICH [DBID]
91765_FLUKA [DBID]
CCRIS 4693 [DBID]
MFCD00006952 [DBID] [MDL number]
ZINC00156751 [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: 176.4±0.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.476
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.93
ACD/KOC (pH 5.5): 555.35
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.93
ACD/KOC (pH 7.4): 555.35
Polar Surface Area: 17 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 134.6±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.677  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  306.4
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.062E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -2.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4289
   Biowin2 (Non-Linear Model)     :   0.8856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5188  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6905
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5769
 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):  82.1 Pa (0.616 mm Hg)
  Log Koa (Koawin est  ): 4.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-008 
       Octanol/air (Koa) model:  2.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-006 
       Mackay model           :  2.92E-006 
       Octanol/air (Koa) model:  1.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0768 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.12E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.1
      Log Koc:  2.368 

 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 = 1.358 (BCF = 22.82)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.000117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7.95  hours
    Half-Life from Model Lake :      197.4  hours   (8.224 days)

 Removal In Wastewater Treatment:
    Total removal:               9.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.45  percent
    Total to Air:                5.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            15           1000       
   Water     18.6            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.21            8.1e+003     0          
     Persistence Time: 767 hr

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