ChemSpider 2D Image | 5-[2-(Trifluoromethyl)phenyl]-2-furoic acid | C12H7F3O3

5-[2-(Trifluoromethyl)phenyl]-2-furoic acid

  • Molecular FormulaC12H7F3O3
  • Average mass256.177 Da
  • Monoisotopic mass256.034729 Da
  • ChemSpider ID562347

More details:

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

2-Furancarboxylic acid, 5-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
5-(2-(trifluoromethyl)phenyl)furan-2-carboxylic acid
5-[2-(Trifluormethyl)phenyl]-2-furoesäure [German] [ACD/IUPAC Name]
5-[2-(Trifluoromethyl)phenyl]-2-furoic acid [ACD/IUPAC Name]
92973-24-5 [RN]
Acide 5-[2-(trifluorométhyl)phényl]-2-furoïque [French] [ACD/IUPAC Name]
[92973-24-5] [RN]
5-(2-(trifluoromethyl)phenyl)-2-furoic acid
5-(2-Trifluoromethyl-phenyl)-furan-2-carboxylic acid
5-(2-TRIFLUOROMETHYL-PHENYL)-FURAN-2-CARBOXYLICACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02602847 [DBID]
645540_ALDRICH [DBID]
BAS 02567039 [DBID]
MLS000032257 [DBID]
SMR000011380 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 372.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 179.3±27.9 °C
Index of Refraction: 1.512
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 7.66
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.54
Polar Surface Area: 50 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 183.6±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000129 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):  14.45
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4027 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 :   7.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.103E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -5.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2820
   Biowin2 (Non-Linear Model)     :   0.0203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2080  (months      )
   Biowin4 (Primary Survey Model) :   3.2115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4284
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5291
 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):  0.0172 Pa (0.000129 mm Hg)
  Log Koa (Koawin est  ): 9.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000174 
       Octanol/air (Koa) model:  0.000437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00626 
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.0337 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2525 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.01 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2162
      Log Koc:  3.335 

 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: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.298E+004  hours   (540.9 days)
    Half-Life from Model Lake : 1.417E+005  hours   (5906 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.14            9.42         1000       
   Water     11.8            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  1.77            1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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