ChemSpider 2D Image | 1-(4-Fluorophenyl)-2,5-dimethylpyrrole | C12H12FN

1-(4-Fluorophenyl)-2,5-dimethylpyrrole

  • Molecular FormulaC12H12FN
  • Average mass189.229 Da
  • Monoisotopic mass189.095383 Da
  • ChemSpider ID2397725

More details:

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

1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrole [ACD/IUPAC Name]
1-(4-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrole
1-(4-Fluorophényl)-2,5-diméthyl-1H-pyrrole [French] [ACD/IUPAC Name]
1-(4-Fluorophenyl)-2,5-dimethylpyrrole
1-(4-Fluorphenyl)-2,5-dimethyl-1H-pyrrol [German] [ACD/IUPAC Name]
1H-Pyrrole, 1-(4-fluorophenyl)-2,5-dimethyl- [ACD/Index Name]
54609-08-4 [RN]
MFCD01910971 [MDL number]
[54609-08-4] [RN]
HC-3871
More...

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

AM-879/40177227 [DBID]
BAS 03127128 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 272.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 118.3±24.0 °C
Index of Refraction: 1.535
Molar Refractivity: 56.2±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 255.64
ACD/KOC (pH 5.5): 1840.73
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 255.64
ACD/KOC (pH 7.4): 1840.73
Polar Surface Area: 5 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 31.3±7.0 dyne/cm
Molar Volume: 180.7±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00237  (Modified Grain method)
    Subcooled liquid VP: 0.00612 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):  21.5
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-008  atm-m3/mole
   Group Method:   5.48E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.745E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -5.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0432
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2243  (months      )
   Biowin4 (Primary Survey Model) :   3.4511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2988
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4800
 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):  0.816 Pa (0.00612 mm Hg)
  Log Koa (Koawin est  ): 9.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E-006 
       Octanol/air (Koa) model:  0.00111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000133 
       Mackay model           :  0.000294 
       Octanol/air (Koa) model:  0.0818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.5E+004
      Log Koc:  4.176 

 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 = 2.332 (BCF = 214.8)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      148.4  hours   (6.182 days)
    Half-Life from Model Lake :       1734  hours   (72.25 days)

 Removal In Wastewater Treatment:
    Total removal:              27.59  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.07  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0383          1.28         1000       
   Water     13.3            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  3.43            1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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