ChemSpider 2D Image | Ethyl 4-{[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]amino}-1-piperidinecarboxylate | C22H25FN4O2

Ethyl 4-{[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]amino}-1-piperidinecarboxylate

  • Molecular FormulaC22H25FN4O2
  • Average mass396.458 Da
  • Monoisotopic mass396.196167 Da
  • ChemSpider ID2286958

More details:

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

1-Piperidinecarboxylic acid, 4-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]-, ethyl ester [ACD/Index Name]
282-988-5 [EINECS]
4-{[1-(4-Fluorobenzyl)-1H-benzimidazol-2-yl]amino}-1-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
84501-68-8 [RN]
ethyl 4-((1-((4-fluorophenyl)methyl)-1h-benzimidazol-2-yl)amino)piperidine-1-carboxylate
Ethyl 4-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]-1-piperidinecarboxylate
Ethyl 4-{[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]amino}-1-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 4-{[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]amino}piperidine-1-carboxylate
Ethyl-4-{[1-(4-fluorbenzyl)-1H-benzimidazol-2-yl]amino}-1-piperidincarboxylat [German] [ACD/IUPAC Name]
1-Piperidinecarboxylicacid, 4-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]-, ethyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 573.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.6±32.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 109.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 206.34
    ACD/KOC (pH 5.5): 1113.86
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 683.48
    ACD/KOC (pH 7.4): 3689.58
    Polar Surface Area: 59 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 309.3±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-012  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.1187
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.289E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -13.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4054
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7344  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4999
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7067
 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):  2.35E-007 Pa (1.76E-009 mm Hg)
  Log Koa (Koawin est  ): 18.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.8 
       Octanol/air (Koa) model:  4.58E+005 
   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 = 258.6143 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.778 Min
   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    :  5.982E+005
      Log Koc:  5.777 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.297 (BCF = 1983)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.743E+011  hours   (2.393E+010 days)
    Half-Life from Model Lake : 6.265E+012  hours   (2.61E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       2.17e-006       0.993        1000       
   Water     2.56            4.32e+003    1000       
   Soil      78.6            8.64e+003    1000       
   Sediment  18.8            3.89e+004    0          
     Persistence Time: 1e+004 hr

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