ChemSpider 2D Image | 5-{[3-(Trifluoromethyl)phenoxy]methyl}-2-furaldehyde | C13H9F3O3

5-{[3-(Trifluoromethyl)phenoxy]methyl}-2-furaldehyde

  • Molecular FormulaC13H9F3O3
  • Average mass270.204 Da
  • Monoisotopic mass270.050385 Da
  • ChemSpider ID2838758

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

2-Furancarboxaldehyde, 5-[[3-(trifluoromethyl)phenoxy]methyl]- [ACD/Index Name]
438220-94-1 [RN]
5-[[3-(Trifluoromethyl)phenoxy]methyl]-2-furancarboxaldehyde
5-[3-(TRIFLUOROMETHYL)PHENOXYMETHYL]FURAN-2-CARBALDEHYDE
5-{[3-(Trifluormethyl)phenoxy]methyl}-2-furaldehyd [German] [ACD/IUPAC Name]
5-{[3-(Trifluoromethyl)phenoxy]methyl}-2-furaldehyde [ACD/IUPAC Name]
5-{[3-(Trifluorométhyl)phénoxy]méthyl}-2-furaldéhyde [French] [ACD/IUPAC Name]
5-{[3-(trifluoromethyl)phenoxy]methyl}furan-2-carbaldehyde
5-((3-(Trifluoromethyl)phenoxy)methyl)furan-2-carbaldehyde
5-([3-(TRIFLUOROMETHYL)PHENOXY]METHYL)-2-FURALDEHYDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02253743 [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: 353.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 167.8±27.9 °C
    Index of Refraction: 1.520
    Molar Refractivity: 61.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 183.09
    ACD/KOC (pH 5.5): 1449.50
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.09
    ACD/KOC (pH 7.4): 1449.50
    Polar Surface Area: 39 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 202.1±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000179  (Modified Grain method)
    Subcooled liquid VP: 0.000822 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.85
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.015E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -4.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5150
   Biowin2 (Non-Linear Model)     :   0.9493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0533  (months      )
   Biowin4 (Primary Survey Model) :   3.4573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5606
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5567
 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):  0.11 Pa (0.000822 mm Hg)
  Log Koa (Koawin est  ): 8.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-005 
       Octanol/air (Koa) model:  4.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000988 
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.00327 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9698 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3619
      Log Koc:  3.559 

 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 = 2.060 (BCF = 114.7)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1733  hours   (72.19 days)
    Half-Life from Model Lake : 1.904E+004  hours   (793.3 days)

 Removal In Wastewater Treatment:
    Total removal:              15.01  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           4.35         1000       
   Water     14.1            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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