ChemSpider 2D Image | Fluoroclebopride | C20H23ClFN3O2

Fluoroclebopride

  • Molecular FormulaC20H23ClFN3O2
  • Average mass391.867 Da
  • Monoisotopic mass391.146271 Da
  • ChemSpider ID113423

More details:

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

154540-49-5 [RN]
4-Amino-5-chlor-N-[1-(4-fluorbenzyl)-4-piperidinyl]-2-methoxybenzamid [German] [ACD/IUPAC Name]
4-Amino-5-chloro-N-[1-(4-fluorobenzyl)-4-piperidinyl]-2-methoxybenzamide [ACD/IUPAC Name]
4-Amino-5-chloro-N-[1-(4-fluorobenzyl)-4-pipéridinyl]-2-méthoxybenzamide [French] [ACD/IUPAC Name]
4-amino-5-chloro-N-[1-(4-fluorobenzyl)piperidin-4-yl]-2-methoxybenzamide
4-AMINO-5-CHLORO-N-{1-[(4-FLUOROPHENYL)METHYL]PIPERIDIN-4-YL}-2-METHOXYBENZAMIDE
Benzamide, 4-amino-5-chloro-N-[1-[(4-fluorophenyl)methyl]-4-piperidinyl]-2-methoxy- [ACD/Index Name]
Fluoroclebopride
4-Amino-5-chloro-N-(1-((4-fluorophenyl)methyl)-4-piperidinyl)-2-methox ybenzamide
4-Amino-5-chloro-N-(1-((4-fluorophenyl)methyl)-4-piperidinyl)-2-methoxybenzamide
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 518.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.2±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 104.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.98
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 33.25
    ACD/KOC (pH 7.4): 296.98
    Polar Surface Area: 68 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 56.5±5.0 dyne/cm
    Molar Volume: 298.0±5.0 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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-012  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  4.175
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -15.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5284
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2176  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2654
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4088
 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):  2.05E-007 Pa (1.54E-009 mm Hg)
  Log Koa (Koawin est  ): 19.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.6 
       Octanol/air (Koa) model:  4.26E+006 
   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 = 317.2436 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.275 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.488E+004
      Log Koc:  4.396 

 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 = 1.929 (BCF = 84.89)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.193E+014  hours   (1.33E+013 days)
    Half-Life from Model Lake : 3.483E+015  hours   (1.451E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       6.02e-009       0.809        1000       
   Water     5.04            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.427           3.89e+004    0          
     Persistence Time: 7.44e+003 hr

    Click to predict properties on the Chemicalize site


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