ChemSpider 2D Image | 1-[2-(Trifluoromethyl)phenyl]-1H-pyrrole | C11H8F3N

1-[2-(Trifluoromethyl)phenyl]-1H-pyrrole

  • Molecular FormulaC11H8F3N
  • Average mass211.183 Da
  • Monoisotopic mass211.060883 Da
  • ChemSpider ID9542739

More details:

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

1-[2-(Trifluormethyl)phenyl]-1H-pyrrol [German] [ACD/IUPAC Name]
1-[2-(Trifluoromethyl)phenyl]-1H-pyrrole [ACD/IUPAC Name]
1-[2-(Trifluorométhyl)phényl]-1H-pyrrole [French] [ACD/IUPAC Name]
1H-Pyrrole, 1-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
1-(2-(Trifluoromethyl)phenyl)-1H-pyrrole
1-[2-(trifluoromethyl)phenyl]pyrrole
176722-74-0 [RN]
89108-30-5 [RN]
MFCD02665223 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 252.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 106.5±27.3 °C
Index of Refraction: 1.500
Molar Refractivity: 52.2±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.47
ACD/KOC (pH 5.5): 1383.04
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.47
ACD/KOC (pH 7.4): 1383.04
Polar Surface Area: 5 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 31.0±7.0 dyne/cm
Molar Volume: 177.5±7.0 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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0143  (Modified Grain method)
    Subcooled liquid VP: 0.0219 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):  31.91
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.245E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -4.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1266
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2195  (months      )
   Biowin4 (Primary Survey Model) :   3.2686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2017
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  2.92 Pa (0.0219 mm Hg)
  Log Koa (Koawin est  ): 8.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  8.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.71E-005 
       Mackay model           :  8.22E-005 
       Octanol/air (Koa) model:  0.00678 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6809 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.469E+004
      Log Koc:  4.392 

 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 = 2.076 (BCF = 119.3)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2966  hours   (123.6 days)
    Half-Life from Model Lake : 3.248E+004  hours   (1353 days)

 Removal In Wastewater Treatment:
    Total removal:              15.80  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0644          2.32         1000       
   Water     14.1            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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