ChemSpider 2D Image | 2-[(4-Fluorophenyl)ethynyl]-1-methyl-1H-pyrrole | C13H10FN

2-[(4-Fluorophenyl)ethynyl]-1-methyl-1H-pyrrole

  • Molecular FormulaC13H10FN
  • Average mass199.224 Da
  • Monoisotopic mass199.079727 Da
  • ChemSpider ID17960320

More details:

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

1H-Pyrrole, 2-[2-(4-fluorophenyl)ethynyl]-1-methyl- [ACD/Index Name]
2-[(4-Fluorophenyl)ethynyl]-1-methyl-1H-pyrrole [ACD/IUPAC Name]
2-[(4-Fluorophényl)éthynyl]-1-méthyl-1H-pyrrole [French] [ACD/IUPAC Name]
2-[(4-Fluorphenyl)ethinyl]-1-methyl-1H-pyrrol [German] [ACD/IUPAC Name]
2-[2-(4-fluorophenyl)ethynyl]-1-methylpyrrole

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

Density: 1.0±0.1 g/cm3
Boiling Point: 312.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 143.0±22.3 °C
Index of Refraction: 1.529
Molar Refractivity: 61.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 343.71
ACD/KOC (pH 5.5): 2275.14
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 343.71
ACD/KOC (pH 7.4): 2275.14
Polar Surface Area: 5 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 32.9±7.0 dyne/cm
Molar Volume: 197.7±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000548  (Modified Grain method)
    Subcooled liquid VP: 0.00246 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):  33.24
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.322E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -4.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1573
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1947
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0885
 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):  0.328 Pa (0.00246 mm Hg)
  Log Koa (Koawin est  ): 7.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-006 
       Octanol/air (Koa) model:  1.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00033 
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  0.000899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.9567 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.493 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000531 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.024E+004
      Log Koc:  4.481 

 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 = 2.116 (BCF = 130.7)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      340.1  hours   (14.17 days)
    Half-Life from Model Lake :       3829  hours   (159.5 days)

 Removal In Wastewater Treatment:
    Total removal:              17.32  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    16.99  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           2.85         1000       
   Water     17.7            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  1.87            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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