ChemSpider 2D Image | 6-(Trifluoromethyl)indoline | C9H8F3N

6-(Trifluoromethyl)indoline

  • Molecular FormulaC9H8F3N
  • Average mass187.162 Da
  • Monoisotopic mass187.060883 Da
  • ChemSpider ID8351942

More details:

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

181513-29-1 [RN]
1H-Indole, 2,3-dihydro-6-(trifluoromethyl)- [ACD/Index Name]
6-(Trifluormethyl)indolin [German] [ACD/IUPAC Name]
6-(Trifluoromethyl)indoline [ACD/IUPAC Name]
6-(Trifluorométhyl)indoline [French] [ACD/IUPAC Name]
MFCD01075225 [MDL number]
[181513-29-1] [RN]
1H-INDOLE,2,3-DIHYDRO-6-(TRIFLUOROMETHYL)-
6-(trifluoromethyl)-1H-indoline
6-(trifluoromethyl)-2,3-dihydro-1H-indole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 221.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.8±3.0 kJ/mol
    Flash Point: 87.7±27.3 °C
    Index of Refraction: 1.481
    Molar Refractivity: 42.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 92.21
    ACD/KOC (pH 5.5): 877.36
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.85
    ACD/KOC (pH 7.4): 911.95
    Polar Surface Area: 12 Å2
    Polarizability: 16.7±0.5 10-24cm3
    Surface Tension: 29.0±3.0 dyne/cm
    Molar Volume: 148.1±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.171  (Modified Grain method)
    Subcooled liquid VP: 0.198 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):  2892
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1915.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -2.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2919
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2988
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5528
 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):  26.4 Pa (0.198 mm Hg)
  Log Koa (Koawin est  ): 4.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-007 
       Octanol/air (Koa) model:  1.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.1E-006 
       Mackay model           :  9.09E-006 
       Octanol/air (Koa) model:  1.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.5870 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 6.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2434
      Log Koc:  3.386 

 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 = 1.331 (BCF = 21.42)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000198 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.442  hours
    Half-Life from Model Lake :      174.1  hours   (7.253 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.26  percent
    Total to Air:                8.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.177           1.44         1000       
   Water     19              900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.203           8.1e+003     0          
     Persistence Time: 661 hr

    Click to predict properties on the Chemicalize site


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