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Search term: 175203-84-6 (Found by approved synonym)
ChemSpider 2D Image | 5-(Trifluoromethoxy)indole-2-carboxylic acid | C10H6F3NO3

5-(Trifluoromethoxy)indole-2-carboxylic acid

  • Molecular FormulaC10H6F3NO3
  • Average mass245.155 Da
  • Monoisotopic mass245.029984 Da
  • ChemSpider ID2057575

More details:

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

175203-84-6 [RN]
1H-Indole-2-carboxylic acid, 5-(trifluoromethoxy)- [ACD/Index Name]
5-(Trifluormethoxy)-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
5-(Trifluoromethoxy)-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
5-(Trifluoromethoxy)indole-2-carboxylic acid
Acide 5-(trifluorométhoxy)-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
(3-Ethoxy-5-fluorophenyl)boronic acid [ACD/IUPAC Name]
(3-Ethoxy-5-fluoro-phenyl)boronic acid
[175203-84-6] [RN]
175203-82-4 [RN]
More...

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

MFCD00276997 [DBID]
CCRIS 4693 [DBID]
Maybridge1_004876 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 387.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 187.9±26.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 52.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 4.33
    ACD/KOC (pH 5.5): 40.00
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.21
    Polar Surface Area: 62 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 154.8±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-006  (Modified Grain method)
    Subcooled liquid VP: 5.14E-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):  71.35
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.605 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 :   8.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.795E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -9.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4192
   Biowin2 (Non-Linear Model)     :   0.1867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1742  (months      )
   Biowin4 (Primary Survey Model) :   3.3045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6400
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8980
 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):  0.00685 Pa (5.14E-005 mm Hg)
  Log Koa (Koawin est  ): 12.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000438 
       Octanol/air (Koa) model:  0.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0156 
       Mackay model           :  0.0338 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.6953 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.8
      Log Koc:  2.403 

 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: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.103E+008  hours   (4.596E+006 days)
    Half-Life from Model Lake : 1.203E+009  hours   (5.014E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       4.32e-005       1.69         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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