ChemSpider 2D Image | 4-Hydroxy-4'-(trifluoromethyl)-3-biphenylcarbaldehyde | C14H9F3O2

4-Hydroxy-4'-(trifluoromethyl)-3-biphenylcarbaldehyde

  • Molecular FormulaC14H9F3O2
  • Average mass266.215 Da
  • Monoisotopic mass266.055450 Da
  • ChemSpider ID10631148

More details:

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

[1,1'-Biphenyl]-3-carboxaldehyde, 4-hydroxy-4'-(trifluoromethyl)- [ACD/Index Name]
4-Hydroxy-4'-(trifluormethyl)-3-biphenylcarbaldehyd [German] [ACD/IUPAC Name]
4-Hydroxy-4'-(trifluoromethyl)-3-biphenylcarbaldehyde [ACD/IUPAC Name]
4-Hydroxy-4'-(trifluorométhyl)-3-biphénylcarbaldéhyde [French] [ACD/IUPAC Name]
4-Hydroxy-4'-(trifluoromethyl)biphenyl-3-carbaldehyde
[893737-67-2] [RN]
2-FORMYL-4-(4-TRIFLUOROMETHYLPHENYL)PHENOL
2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzaldehyde
3-carbaldehyde
4-Hydroxy-4'-(trifluoromethyl)[1,1'-biphenyl]-
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 325.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 150.4±27.9 °C
    Index of Refraction: 1.564
    Molar Refractivity: 64.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1472.73
    ACD/KOC (pH 5.5): 6437.29
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1048.40
    ACD/KOC (pH 7.4): 4582.55
    Polar Surface Area: 37 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 198.3±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-006  (Modified Grain method)
    Subcooled liquid VP: 1.53E-005 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):  6.612
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.841E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -4.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5008
   Biowin2 (Non-Linear Model)     :   0.8386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1766  (months      )
   Biowin4 (Primary Survey Model) :   3.4256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5054
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3714
 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):  0.00204 Pa (1.53E-005 mm Hg)
  Log Koa (Koawin est  ): 9.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  0.000275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0504 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.0216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5393 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.456E+004
      Log Koc:  4.163 

 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 = 2.945 (BCF = 881.4)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      818.2  hours   (34.09 days)
    Half-Life from Model Lake :       9062  hours   (377.6 days)

 Removal In Wastewater Treatment:
    Total removal:              67.36  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.73  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.201           10.1         1000       
   Water     10.4            1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  17.5            1.3e+004     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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