ChemSpider 2D Image | 7-(Trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]indoline | C16H11F6N

7-(Trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]indoline

  • Molecular FormulaC16H11F6N
  • Average mass331.256 Da
  • Monoisotopic mass331.079559 Da
  • ChemSpider ID3237106

More details:

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

1H-Indole, 2,3-dihydro-7-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
7-(Trifluormethyl)-2-[2-(trifluormethyl)phenyl]indolin [German] [ACD/IUPAC Name]
7-(Trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]indoline [ACD/IUPAC Name]
7-(Trifluorométhyl)-2-[2-(trifluorométhyl)phényl]indoline [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 330.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 153.9±27.9 °C
Index of Refraction: 1.494
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5216.07
ACD/KOC (pH 5.5): 15938.48
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5216.90
ACD/KOC (pH 7.4): 15941.02
Polar Surface Area: 12 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 245.8±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000445 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):  2.767
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.546E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -2.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2972
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4656  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8643  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0744
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3242
 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):  0.0593 Pa (0.000445 mm Hg)
  Log Koa (Koawin est  ): 7.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E-005 
       Octanol/air (Koa) model:  7.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00182 
       Mackay model           :  0.00403 
       Octanol/air (Koa) model:  0.000586 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.5128 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.853 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.838E+005
      Log Koc:  5.835 

 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 = 3.331 (BCF = 2142)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000139 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.523  hours
    Half-Life from Model Lake :      256.5  hours   (10.69 days)

 Removal In Wastewater Treatment:
    Total removal:              84.02  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.55  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0151          1.28         1000       
   Water     2.7             4.32e+003    1000       
   Soil      75.7            8.64e+003    1000       
   Sediment  21.6            3.89e+004    0          
     Persistence Time: 5.45e+003 hr

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