ChemSpider 2D Image | 3-(Trifluoromethoxy)benzaldehyde | C8H5F3O2

3-(Trifluoromethoxy)benzaldehyde

  • Molecular FormulaC8H5F3O2
  • Average mass190.119 Da
  • Monoisotopic mass190.024170 Da
  • ChemSpider ID526030

More details:

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

3-(Trifluormethoxy)benzaldehyd [German] [ACD/IUPAC Name]
3-(Trifluoromethoxy)benzaldehyde [ACD/IUPAC Name]
3-(Trifluorométhoxy)benzaldéhyde [French] [ACD/IUPAC Name]
50823-91-1 [RN]
52771-21-8 [RN]
627-575-6 [EINECS]
7267831 [Beilstein]
Benzaldehyde, 3-(trifluoromethoxy)- [ACD/Index Name]
VHR COXFFF [WLN]
[52771-21-8] [RN]
More...

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

MFCD00042406 [DBID] [MDL number]
346489_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02584326 [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: 186.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 72.8±0.0 °C
Index of Refraction: 1.479
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.93
ACD/KOC (pH 5.5): 469.70
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.93
ACD/KOC (pH 7.4): 469.70
Polar Surface Area: 26 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 141.5±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.241  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  217.1
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  270.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.777E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -3.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5532
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2303  (months      )
   Biowin4 (Primary Survey Model) :   3.5728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8382
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7549
 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):  29.5 Pa (0.221 mm Hg)
  Log Koa (Koawin est  ): 6.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-007 
       Octanol/air (Koa) model:  5.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-006 
       Mackay model           :  8.14E-006 
       Octanol/air (Koa) model:  4.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7854 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.91E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.64
      Log Koc:  1.976 

 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 = 1.423 (BCF = 26.47)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      130.4  hours   (5.432 days)
    Half-Life from Model Lake :       1538  hours   (64.07 days)

 Removal In Wastewater Treatment:
    Total removal:               4.43  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.98  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.304           9.24         1000       
   Water     17.8            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.259           1.3e+004     0          
     Persistence Time: 1.39e+003 hr

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