ChemSpider 2D Image | Moperone | C22H26FNO2

Moperone

  • Molecular FormulaC22H26FNO2
  • Average mass355.446 Da
  • Monoisotopic mass355.194763 Da
  • ChemSpider ID4100

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

1-(3'-p-Fluorobenzoylpropyl)-4-hydroxy-4-p-tolylpiperidine
1-(4-Fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)-1-piperidinyl]-1-butanone [ACD/IUPAC Name]
1-(4-Fluorophényl)-4-[4-hydroxy-4-(4-méthylphényl)-1-pipéridinyl]-1-butanone [French] [ACD/IUPAC Name]
1-(4-Fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]butan-1-one
1-(4-Fluorphenyl)-4-[4-hydroxy-4-(4-methylphenyl)-1-piperidinyl]-1-butanon [German] [ACD/IUPAC Name]
1050-79-9 [RN]
1589
1-Butanone, 1-(4-fluorophenyl)-4-(4-hydroxy-4-(4-methylphenyl)-1-piperidinyl)-
1-Butanone, 1-(4-fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)-1-piperidinyl]- [ACD/Index Name]
213-887-6 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R 1658 [DBID]
D02623 [DBID]
NSC170974 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2813 (estimated with error: 89) NIST Spectra mainlib_196076, replib_248447, replib_198024
    • Retention Index (Normal Alkane):

      2810 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 1050799; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2845 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 1050799; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2830.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 1050799; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri
      2825.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 1050799; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 517.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 266.9±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.25
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 19.08
ACD/KOC (pH 7.4): 150.53
Polar Surface Area: 41 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 307.6±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-011  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  18.35
       log Kow used: 4.10 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  16 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.33 mg/L
    Wat Sol (Exper. database match) =  16.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.210E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -11.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5594
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4425  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8162  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1069
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5022
 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):  6.35E-007 Pa (4.76E-009 mm Hg)
  Log Koa (Koawin est  ): 15.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73 
       Octanol/air (Koa) model:  2.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.7342 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 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    :  1.285E+004
      Log Koc:  4.109 

 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 = 1.619 (BCF = 41.58)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.285E+010  hours   (1.369E+009 days)
    Half-Life from Model Lake : 3.584E+011  hours   (1.493E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       1.33e-005       2.13         1000       
   Water     3.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.21            3.89e+004    0          
     Persistence Time: 8.19e+003 hr




                    

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