ChemSpider 2D Image | N-(4-Fluorophenyl)-3-hydroxy-1-piperidinecarboxamide | C12H15FN2O2

N-(4-Fluorophenyl)-3-hydroxy-1-piperidinecarboxamide

  • Molecular FormulaC12H15FN2O2
  • Average mass238.258 Da
  • Monoisotopic mass238.111755 Da
  • ChemSpider ID2477817

More details:

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

1-Piperidinecarboxamide, N-(4-fluorophenyl)-3-hydroxy- [ACD/Index Name]
606131-63-9 [RN]
N-(4-Fluorophenyl)-3-hydroxy-1-piperidinecarboxamide [ACD/IUPAC Name]
N-(4-Fluorophényl)-3-hydroxy-1-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-3-hydroxy-1-piperidincarboxamid [German] [ACD/IUPAC Name]
(3R)-N-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide
1-Piperidinecarboxamide, N-(4-fluorophenyl)-3-hydroxy- (9CI)
3-Hydroxy-piperidine-1-carboxylic acid (4-fluoro-phenyl)-amide
MFCD04206484
N-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide

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

BAS 06977328 [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: 453.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 227.8±28.7 °C
Index of Refraction: 1.616
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.00
ACD/KOC (pH 5.5): 76.42
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.00
ACD/KOC (pH 7.4): 76.41
Polar Surface Area: 53 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 177.3±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-008  (Modified Grain method)
    Subcooled liquid VP: 3.09E-007 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):  1727
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.449E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -11.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0171
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3060
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1465
 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):  4.12E-005 Pa (3.09E-007 mm Hg)
  Log Koa (Koawin est  ): 13.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0728 
       Octanol/air (Koa) model:  3.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.725 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0576 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.83
      Log Koc:  1.489 

 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 = 0.383 (BCF = 2.416)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.116E+010  hours   (8.819E+008 days)
    Half-Life from Model Lake : 2.309E+011  hours   (9.62E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.07e-006       6.74         1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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