ChemSpider 2D Image | XENALIPIN | C14H9F3O2

XENALIPIN

  • Molecular FormulaC14H9F3O2
  • Average mass266.215 Da
  • Monoisotopic mass266.055450 Da
  • ChemSpider ID49895

More details:

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

[1,1'-Biphenyl]-2-carboxylic acid, 4'-(trifluoromethyl)- [ACD/Index Name]
28W00I603X
4'-(Trifluormethyl)-2-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxylic acid
4'-(Trifluoromethyl)-1,1'-biphenyl-2-carboxylic Acid
4'-(Trifluoromethyl)-2-biphenylcarboxylic acid [ACD/IUPAC Name]
4'-(trifluoromethyl)biphenyl-2-carboxylic acid
84392-17-6 [RN]
Acide 4'-(trifluorométhyl)-2-biphénylcarboxylique [French] [ACD/IUPAC Name]
XENALIPIN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5923 [DBID]
MFCD00075353 [DBID]
346357_ALDRICH [DBID]
CCRIS 4693 [DBID]
Enamine_004143 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B25099
      36/37/38 Alfa Aesar B25099
      H315-H319-H335 Alfa Aesar B25099
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25099
      Warning Alfa Aesar B25099
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25099

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

Density: 1.3±0.1 g/cm3
Boiling Point: 335.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 156.9±26.5 °C
Index of Refraction: 1.538
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 12.52
ACD/KOC (pH 5.5): 65.83
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.68
Polar Surface Area: 37 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 200.8±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-006  (Modified Grain method)
    MP  (exp database):  170 deg C
    Subcooled liquid VP: 4.26E-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):  4.426
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0355 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -5.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2772
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1858  (months      )
   Biowin4 (Primary Survey Model) :   3.1970  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4150
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3382
 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):  0.00568 Pa (4.26E-005 mm Hg)
  Log Koa (Koawin est  ): 9.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000528 
       Octanol/air (Koa) model:  0.00151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0187 
       Mackay model           :  0.0405 
       Octanol/air (Koa) model:  0.108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4551 E-12 cm3/molecule-sec
      Half-Life =     4.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0296 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3988
      Log Koc:  3.601 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.32E+004  hours   (549.8 days)
    Half-Life from Model Lake : 1.441E+005  hours   (6004 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.246           105          1000       
   Water     9.14            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  5.14            1.3e+004     0          
     Persistence Time: 2.59e+003 hr

Click to predict properties on the Chemicalize site


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