ChemSpider 2D Image | 2-(4-Fluorophenyl)-3-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole | C17H14FN3

2-(4-Fluorophenyl)-3-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

  • Molecular FormulaC17H14FN3
  • Average mass279.312 Da
  • Monoisotopic mass279.117188 Da
  • ChemSpider ID109358

More details:

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

2-(4-Fluorophenyl)-3-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole [ACD/IUPAC Name]
2-(4-Fluorophényl)-3-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole [French] [ACD/IUPAC Name]
2-(4-Fluorphenyl)-3-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol [German] [ACD/IUPAC Name]
5H-Pyrrolo(1,2-a)imidazole, 2-(4-fluorophenyl)-6,7-dihydro-3-(4-pyridinyl)-
5H-Pyrrolo[1,2-a]imidazole, 2-(4-fluorophenyl)-6,7-dihydro-3-(4-pyridinyl)- [ACD/Index Name]
111908-94-2 [RN]
2-(4-Fluorophenyl)-3-(4-pyridyl)-6,7-dihydro-[5H]-pyrrolo[1,2-a]imidazole
2-p-Fluorophenyl-3-(4-pyridyl)-6,7-dihydro[5H]-pyrrolo[1,2-a]imidazole
5H-Pyrrolo[1,2-a]imidazole, 2-(4-fluorophenyl)-6,7-dihydro-3-(4-pyridinyl)-2-(4-Fluorophenyl)-3-(4-pyridyl)-6,7-dihydro-[5H]-pyrrolo[1,2-a]imidazole
5H-Pyrrolo[1,2-a]imidazole,2-(4-fluorophenyl)-6,7-dihydro-3-(4-pyridinyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS003071 [DBID]
AIDS-003071 [DBID]
AIDS059277 [DBID]
AIDS-059277 [DBID]
Skf 104351 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 457.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 230.3±25.9 °C
Index of Refraction: 1.672
Molar Refractivity: 80.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 141.52
ACD/KOC (pH 5.5): 1059.07
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.57
ACD/KOC (pH 7.4): 1658.20
Polar Surface Area: 31 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 215.3±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-009  (Modified Grain method)
    Subcooled liquid VP: 2.37E-007 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):  5.387
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.633E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -7.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2953
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8860  (months      )
   Biowin4 (Primary Survey Model) :   3.3709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0854
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3519
 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):  3.16E-005 Pa (2.37E-007 mm Hg)
  Log Koa (Koawin est  ): 11.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0949 
       Octanol/air (Koa) model:  0.151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.774 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7625 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.41E+005
      Log Koc:  5.149 

 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 = 2.435 (BCF = 272.4)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.1E+006  hours   (8.749E+004 days)
    Half-Life from Model Lake : 2.291E+007  hours   (9.545E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.0114          6.3          1000       
   Water     8.74            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.11            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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