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Search term: 17515-74-1 (Found by approved synonym)
ChemSpider 2D Image | 5-Methyl-2-(trifluoromethyl)-3-furoic acid | C7H5F3O3

5-Methyl-2-(trifluoromethyl)-3-furoic acid

  • Molecular FormulaC7H5F3O3
  • Average mass194.108 Da
  • Monoisotopic mass194.019073 Da
  • ChemSpider ID2062348

More details:

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

17515-74-1 [RN]
3-Furancarboxylic acid, 5-methyl-2-(trifluoromethyl)- [ACD/Index Name]
5-Methyl-2-(trifluormethyl)-3-furoesäure [German] [ACD/IUPAC Name]
5-Methyl-2-(trifluoromethyl)-3-furancarboxylic acid
5-Methyl-2-(trifluoromethyl)-3-furoic acid [ACD/IUPAC Name]
5-Methyl-2-(trifluoromethyl)furan-3-carboxylic acid
Acide 5-méthyl-2-(trifluorométhyl)-3-furoïque [French] [ACD/IUPAC Name]
T5OJ BXFFF CVQ E1 [WLN]
[17515-74-1] [RN]
2-Fluoromethyl-5-Methyl-3-furoic acid
More...

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

MFCD00275563 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 241.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 99.7±27.3 °C
Index of Refraction: 1.438
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.70
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 134.5±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0211  (Modified Grain method)
    Subcooled liquid VP: 0.0408 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):  208.3
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.95 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 :   1.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.587E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3662
   Biowin2 (Non-Linear Model)     :   0.0818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6134
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6345
 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):  5.44 Pa (0.0408 mm Hg)
  Log Koa (Koawin est  ): 7.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E-007 
       Octanol/air (Koa) model:  3.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.99E-005 
       Mackay model           :  4.41E-005 
       Octanol/air (Koa) model:  0.000259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4537 E-12 cm3/molecule-sec
      Half-Life =     1.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.7
      Log Koc:  1.967 

 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: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      785.8  hours   (32.74 days)
    Half-Life from Model Lake :       8689  hours   (362 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.93  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            39.8         1000       
   Water     20.2            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  0.269           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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