ChemSpider 2D Image | 1-(Trifluoromethyl)indoline | C9H8F3N

1-(Trifluoromethyl)indoline

  • Molecular FormulaC9H8F3N
  • Average mass187.162 Da
  • Monoisotopic mass187.060883 Da
  • ChemSpider ID9053126

More details:

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

1-(Trifluormethyl)indolin [German] [ACD/IUPAC Name]
1-(Trifluoromethyl)indoline [ACD/IUPAC Name]
1-(Trifluorométhyl)indoline [French] [ACD/IUPAC Name]
1H-Indole, 2,3-dihydro-1-(trifluoromethyl)- [ACD/Index Name]
1-(trifluoromethyl)-2,3-dihydro-1H-indole
143490-27-1 [RN]
MFCD28662244

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 183.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.8±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.0±3.0 kJ/mol
    Flash Point: 65.0±27.3 °C
    Index of Refraction: 1.503
    Molar Refractivity: 42.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 139.72
    ACD/KOC (pH 5.5): 1194.48
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 139.72
    ACD/KOC (pH 7.4): 1194.48
    Polar Surface Area: 3 Å2
    Polarizability: 16.7±0.5 10-24cm3
    Surface Tension: 33.2±3.0 dyne/cm
    Molar Volume: 142.7±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.548  (Modified Grain method)
    Subcooled liquid VP: 0.561 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):  133.5
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -1.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0126
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9429  (months      )
   Biowin4 (Primary Survey Model) :   2.9468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1195
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8623
 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):  74.8 Pa (0.561 mm Hg)
  Log Koa (Koawin est  ): 4.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E-008 
       Octanol/air (Koa) model:  1.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-006 
       Mackay model           :  3.21E-006 
       Octanol/air (Koa) model:  1.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.1231 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  684.5
      Log Koc:  2.835 

 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 = 1.626 (BCF = 42.3)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.000328 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.838  hours
    Half-Life from Model Lake :      156.6  hours   (6.524 days)

 Removal In Wastewater Treatment:
    Total removal:              17.97  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.32  percent
    Total to Air:               12.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.124           1.38         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.328           1.3e+004     0          
     Persistence Time: 970 hr

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