ChemSpider 2D Image | 1-(3,4-Dimethoxybenzoyl)-N-(2-fluorophenyl)-4-piperidinecarboxamide | C21H23FN2O4

1-(3,4-Dimethoxybenzoyl)-N-(2-fluorophenyl)-4-piperidinecarboxamide

  • Molecular FormulaC21H23FN2O4
  • Average mass386.417 Da
  • Monoisotopic mass386.164185 Da
  • ChemSpider ID920994

More details:

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

1-(3,4-Dimethoxybenzoyl)-N-(2-fluorophenyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(3,4-Diméthoxybenzoyl)-N-(2-fluorophényl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(3,4-Dimethoxybenzoyl)-N-(2-fluorophenyl)piperidine-4-carboxamide
1-(3,4-Dimethoxybenzoyl)-N-(2-fluorphenyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-(3,4-dimethoxybenzoyl)-N-(2-fluorophenyl)- [ACD/Index Name]
1-(3,4-Dimethoxy-benzoyl)-piperidine-4-carboxylic acid (2-fluoro-phenyl)-amide
1-[(3,4-dimethoxyphenyl)carbonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
700847-79-6 [RN]

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

BAS 05435252 [DBID]
EU-0048845 [DBID]
ZINC00794350 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 607.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 320.9±31.5 °C
    Index of Refraction: 1.592
    Molar Refractivity: 103.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.42
    ACD/KOC (pH 5.5): 567.71
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.42
    ACD/KOC (pH 7.4): 567.71
    Polar Surface Area: 68 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 305.3±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-012  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  171.1
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.905E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -12.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4377
   Biowin2 (Non-Linear Model)     :   0.0418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7136  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.8688  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3733
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2114
 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):  1.67E-007 Pa (1.25E-009 mm Hg)
  Log Koa (Koawin est  ): 14.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18 
       Octanol/air (Koa) model:  37.3 
   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 =  58.3893 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.198 Hrs
   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    :  3118
      Log Koc:  3.494 

 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 = 0.505 (BCF = 3.199)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.928E+011  hours   (8.033E+009 days)
    Half-Life from Model Lake : 2.103E+012  hours   (8.763E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       4.23e-005       4.4          1000       
   Water     35.5            4.32e+003    1000       
   Soil      64.4            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 2.16e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement