ChemSpider 2D Image | [3,5-Bis(trifluoromethyl)phenyl]acetaldehyde | C10H6F6O

[3,5-Bis(trifluoromethyl)phenyl]acetaldehyde

  • Molecular FormulaC10H6F6O
  • Average mass256.145 Da
  • Monoisotopic mass256.032288 Da
  • ChemSpider ID8140573

More details:

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

[3,5-Bis(trifluormethyl)phenyl]acetaldehyd [German] [ACD/IUPAC Name]
[3,5-Bis(trifluoromethyl)phenyl]acetaldehyde [ACD/IUPAC Name]
[3,5-Bis(trifluorométhyl)phényl]acétaldéhyde [French] [ACD/IUPAC Name]
Benzeneacetaldehyde, 3,5-bis(trifluoromethyl)- [ACD/Index Name]
(3,5-bis-trifluoromethyl-phenyl)-acetaldehyde
2-(3,5-Bis(trifluoromethyl)phenyl)acetaldehyde
2-[3,5-bis(trifluoromethyl)phenyl]acetaldehyde
3,5-ditrifluoromethylphenylacetaldehyde
369625-84-3 [RN]
BENZENEACETALDEHYDE,3,5-BIS(TRIFLUOROMETHYL)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 183.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 66.9±20.1 °C
Index of Refraction: 1.407
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 199.95
ACD/KOC (pH 5.5): 1543.84
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 199.95
ACD/KOC (pH 7.4): 1543.84
Polar Surface Area: 17 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 22.7±3.0 dyne/cm
Molar Volume: 186.6±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.187  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.89
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.638E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -1.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0759
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5547  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4347
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5506
 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):  23.1 Pa (0.173 mm Hg)
  Log Koa (Koawin est  ): 5.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-007 
       Octanol/air (Koa) model:  4.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-006 
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  3.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5714 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3069
      Log Koc:  3.487 

 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 = 1.970 (BCF = 93.39)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000414 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.897  hours
    Half-Life from Model Lake :      176.7  hours   (7.363 days)

 Removal In Wastewater Treatment:
    Total removal:              25.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.30  percent
    Total to Air:               13.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.407           11.9         1000       
   Water     5.39            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.54            3.89e+004    0          
     Persistence Time: 2.41e+003 hr

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