ChemSpider 2D Image | 1'-(4-Fluorobenzyl)-3-phenyl-3,4'-bipiperidine-2,6-dione | C23H25FN2O2

1'-(4-Fluorobenzyl)-3-phenyl-3,4'-bipiperidine-2,6-dione

  • Molecular FormulaC23H25FN2O2
  • Average mass380.455 Da
  • Monoisotopic mass380.190002 Da
  • ChemSpider ID171161

More details:

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

[3,4'-Bipiperidine]-2,6-dione, 1'-[(4-fluorophenyl)methyl]-3-phenyl- [ACD/Index Name]
1'-(4-Fluorbenzyl)-3-phenyl-3,4'-bipiperidin-2,6-dion [German] [ACD/IUPAC Name]
1'-(4-Fluorobenzyl)-3-phenyl-3,4'-bipiperidine-2,6-dione [ACD/IUPAC Name]
1'-(4-Fluorobenzyl)-3-phényl-3,4'-bipipéridine-2,6-dione [French] [ACD/IUPAC Name]
1'-(4-Fluoro-benzyl)-3-phenyl-[3,4']bipiperidinyl-2,6-dione
2022-20-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL274817/

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

AIDS127510 [DBID]
AIDS-127510 [DBID]
NSC167730 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 547.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 285.1±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.92
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 34.03
ACD/KOC (pH 7.4): 225.06
Polar Surface Area: 49 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 311.8±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-014  (Modified Grain method)
    Subcooled liquid VP: 1.86E-011 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):  3.096
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.112E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -11.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5047
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5065  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2705
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9017
 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):  2.48E-009 Pa (1.86E-011 mm Hg)
  Log Koa (Koawin est  ): 14.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+003 
       Octanol/air (Koa) model:  154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.1661 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.025E+005
      Log Koc:  5.847 

 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 = 2.109 (BCF = 128.6)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.563E+009  hours   (2.735E+008 days)
    Half-Life from Model Lake :  7.16E+010  hours   (2.983E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0109          1.86         1000       
   Water     5.93            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.98            3.89e+004    0          
     Persistence Time: 5.39e+003 hr

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