ChemSpider 2D Image | 1-(3-(4-morpholinyl)propyl)-4-(4-fluorophenyl)-5-(4-pyridyl)imidazole | C21H23FN4O

1-(3-(4-morpholinyl)propyl)-4-(4-fluorophenyl)-5-(4-pyridyl)imidazole

  • Molecular FormulaC21H23FN4O
  • Average mass366.432 Da
  • Monoisotopic mass366.185577 Da
  • ChemSpider ID8061178

More details:

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

1-(3-(4-morpholinyl)propyl)-4-(4-fluorophenyl)-5-(4-pyridyl)imidazole
4-{3-[4-(4-Fluorophenyl)-5-(4-pyridinyl)-1H-imidazol-1-yl]propyl}morpholine [ACD/IUPAC Name]
4-{3-[4-(4-Fluorophényl)-5-(4-pyridinyl)-1H-imidazol-1-yl]propyl}morpholine [French] [ACD/IUPAC Name]
4-{3-[4-(4-Fluorphenyl)-5-(4-pyridinyl)-1H-imidazol-1-yl]propyl}morpholin [German] [ACD/IUPAC Name]
Morpholine, 4-[3-[4-(4-fluorophenyl)-5-(4-pyridinyl)-1H-imidazol-1-yl]propyl]- [ACD/Index Name]
4-{3-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-1-yl]propyl}morpholine
4-{3-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-imidazol-1-yl]-propyl}-morpholine
SB-210313

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

Density: 1.2±0.1 g/cm3
Boiling Point: 543.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.6±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 104.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.67
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 34.08
ACD/KOC (pH 7.4): 363.53
Polar Surface Area: 43 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 296.9±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-011  (Modified Grain method)
    Subcooled liquid VP: 2.53E-009 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):  152.5
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3285.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.806E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -12.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9441
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5048  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0160  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1764
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1159
 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):  3.37E-007 Pa (2.53E-009 mm Hg)
  Log Koa (Koawin est  ): 15.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89 
       Octanol/air (Koa) model:  1.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.6424 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.254E+005
      Log Koc:  5.098 

 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 = 1.569 (BCF = 37.1)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.594E+011  hours   (1.081E+010 days)
    Half-Life from Model Lake :  2.83E+012  hours   (1.179E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       4.99e-006       1.49         1000       
   Water     7.19            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.178           3.89e+004    0          
     Persistence Time: 6.34e+003 hr

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