ChemSpider 2D Image | 4,4-Bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)-3-pyrrolidiniumyl]-4,5-dihydro-1H-imidazol-2-olate | C28H29F2N3O

4,4-Bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)-3-pyrrolidiniumyl]-4,5-dihydro-1H-imidazol-2-olate

  • Molecular FormulaC28H29F2N3O
  • Average mass461.546 Da
  • Monoisotopic mass461.227875 Da
  • ChemSpider ID17598014

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

4,4-Bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)-3-pyrrolidiniumyl]-4,5-dihydro-1H-imidazol-2-olate [ACD/IUPAC Name]
4,4-Bis(4-fluorophényl)-1-[(3R)-1-méthyl-1-(2-phényléthyl)-3-pyrrolidiniumyl]-4,5-dihydro-1H-imidazol-2-olate [French] [ACD/IUPAC Name]
4,4-Bis(4-fluorphenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)-3-pyrrolidiniumyl]-4,5-dihydro-1H-imidazol-2-olat [German] [ACD/IUPAC Name]
Pyrrolidinium, 3-[4,4-bis(4-fluorophenyl)-4,5-dihydro-2-hydroxy-1H-imidazol-1-yl]-1-methyl-1-(2-phenylethyl)-, inner salt, (3R)- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.01
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.71
Polar Surface Area: 39 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-020  (Modified Grain method)
    Subcooled liquid VP: 3.73E-017 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):  16.32
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.391E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -22.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0938
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0981  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9902  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3786
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5742
 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):  4.97E-015 Pa (3.73E-017 mm Hg)
  Log Koa (Koawin est  ): 24.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E+008 
       Octanol/air (Koa) model:  5.87E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8298 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.66E+006
      Log Koc:  6.938 

 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: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.773E+020  hours   (3.239E+019 days)
    Half-Life from Model Lake :  8.48E+021  hours   (3.533E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       3.57e-007       1.99         1000       
   Water     18.2            4.32e+003    1000       
   Soil      81.7            8.64e+003    1000       
   Sediment  0.0974          3.89e+004    0          
     Persistence Time: 3.61e+003 hr

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