ChemSpider 2D Image | [4-(1H-Benzimidazol-2-yl)-1-piperidinyl](4-fluorophenyl)methanone | C19H18FN3O

[4-(1H-Benzimidazol-2-yl)-1-piperidinyl](4-fluorophenyl)methanone

  • Molecular FormulaC19H18FN3O
  • Average mass323.364 Da
  • Monoisotopic mass323.143402 Da
  • ChemSpider ID1200530

More details:






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

[4-(1H-Benzimidazol-2-yl)-1-piperidinyl](4-fluorophenyl)methanone [ACD/IUPAC Name]
[4-(1H-Benzimidazol-2-yl)-1-pipéridinyl](4-fluorophényl)méthanone [French] [ACD/IUPAC Name]
[4-(1H-Benzimidazol-2-yl)-1-piperidinyl](4-fluorphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(1H-benzimidazol-2-yl)-1-piperidinyl](4-fluorophenyl)- [ACD/Index Name]
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(4-fluorophenyl)methanone
[4-(1H-benzimidazol-2-yl)piperidin-1-yl](4-fluorophenyl)methanone
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
[4-(1H-Benzoimidazol-2-yl)-piperidin-1-yl]-(4-fluoro-phenyl)-methanone
836691-22-6 [RN]
c19h18fn3o

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

BAS 06579052 [DBID]
ZINC01358639 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 587.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 309.1±28.7 °C
Index of Refraction: 1.654
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 26.95
ACD/KOC (pH 5.5): 265.90
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.21
ACD/KOC (pH 7.4): 811.01
Polar Surface Area: 49 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 248.6±3.0 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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-011  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  17.71
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.739E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -11.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0484
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9486  (months      )
   Biowin4 (Primary Survey Model) :   3.5315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0290
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0567
 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):  2.68E-007 Pa (2.01E-009 mm Hg)
  Log Koa (Koawin est  ): 14.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.2 
       Octanol/air (Koa) model:  126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.8167 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.089 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    :  2.71E+004
      Log Koc:  4.433 

 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 = 1.738 (BCF = 54.64)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.491E+010  hours   (6.214E+008 days)
    Half-Life from Model Lake : 1.627E+011  hours   (6.779E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.00024         2.18         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.379           1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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