ChemSpider 2D Image | 1-(4-Fluorophenyl)-4-{4-[(S)-(4-fluorophenyl)(hydroxy)methyl]-1-piperidinyl}-1-butanone | C22H25F2NO2

1-(4-Fluorophenyl)-4-{4-[(S)-(4-fluorophenyl)(hydroxy)methyl]-1-piperidinyl}-1-butanone

  • Molecular FormulaC22H25F2NO2
  • Average mass373.436 Da
  • Monoisotopic mass373.185333 Da
  • ChemSpider ID5145162

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-(4-Fluorophenyl)-4-{4-[(S)-(4-fluorophenyl)(hydroxy)methyl]-1-piperidinyl}-1-butanone [ACD/IUPAC Name]
1-(4-Fluorophényl)-4-{4-[(S)-(4-fluorophényl)(hydroxy)méthyl]-1-pipéridinyl}-1-butanone [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-4-{4-[(S)-(4-fluorphenyl)(hydroxy)methyl]-1-piperidinyl}-1-butanon [German] [ACD/IUPAC Name]
1-Butanone, 1-(4-fluorophenyl)-4-[4-[(S)-(4-fluorophenyl)hydroxymethyl]-1-piperidinyl]- [ACD/Index Name]
38077-12-2 [RN]
Dihydrolenperone
UNII-9RJ5N8VE7Z

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

NCIMech_000495 [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: 513.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 264.1±27.3 °C
Index of Refraction: 1.559
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.51
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 10.04
ACD/KOC (pH 7.4): 69.27
Polar Surface Area: 41 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 312.5±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-011  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  11.52
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.745E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -11.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0899
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4427  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1551  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1255
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5909
 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):  5.57E-007 Pa (4.18E-009 mm Hg)
  Log Koa (Koawin est  ): 15.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38 
       Octanol/air (Koa) model:  2.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.4876 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.566E+004
      Log Koc:  4.409 

 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 = 1.052 (BCF = 11.28)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.397E+010  hours   (9.988E+008 days)
    Half-Life from Model Lake : 2.615E+011  hours   (1.09E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       2.06e-005       2.08         1000       
   Water     3.85            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.86            3.89e+004    0          
     Persistence Time: 8.29e+003 hr

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