ChemSpider 2D Image | 1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid | C13H12FNO2

1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

  • Molecular FormulaC13H12FNO2
  • Average mass233.238 Da
  • Monoisotopic mass233.085205 Da
  • ChemSpider ID4187801

More details:






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

1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid [ACD/IUPAC Name]
1-(4-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
1-(4-Fluorphenyl)-2,5-dimethyl-1H-pyrrol-3-carbonsäure [German] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 1-(4-fluorophenyl)-2,5-dimethyl- [ACD/Index Name]
Acide 1-(4-fluorophényl)-2,5-diméthyl-1H-pyrrole-3-carboxylique [French] [ACD/IUPAC Name]
MFCD03479904 [MDL number]
1-(4-Fluorophenyl)-2,2,2-trifluoroetha none
1-(4-fluorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid
1-(4-Fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
2,2,2-Trifluoro-1-(4-fluorophenyl)ethanone [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 386.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 187.4±27.9 °C
Index of Refraction: 1.567
Molar Refractivity: 62.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 237.31
ACD/KOC (pH 5.5): 1553.46
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 8.91
ACD/KOC (pH 7.4): 58.34
Polar Surface Area: 42 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 191.4±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-006  (Modified Grain method)
    Subcooled liquid VP: 4.09E-005 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):  16
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-013  atm-m3/mole
   Group Method:   4.66E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.831E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -10.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1127
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2150  (months      )
   Biowin4 (Primary Survey Model) :   3.3954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5366
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1190
 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):  0.00545 Pa (4.09E-005 mm Hg)
  Log Koa (Koawin est  ): 14.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00055 
       Octanol/air (Koa) model:  42.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0195 
       Mackay model           :  0.0422 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.5725 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1341
      Log Koc:  3.128 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.919E+007  hours   (7.995E+005 days)
    Half-Life from Model Lake : 2.093E+008  hours   (8.722E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000224        2.6          1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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