ChemSpider 2D Image | Seperidol | C22H22ClF4NO2

Seperidol

  • Molecular FormulaC22H22ClF4NO2
  • Average mass443.862 Da
  • Monoisotopic mass443.127533 Da
  • ChemSpider ID23626

More details:

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

10457-91-7 [RN]
1-Butanone, 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)- [ACD/Index Name]
4-(4-(4-Chloro-3-(trifluoromethyl)phenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone
4-(4-(4-Chloro-a,a,a-trifluoro-m-tolyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone
4-{4-[4-Chlor-3-(trifluormethyl)phenyl]-4-hydroxy-1-piperidinyl}-1-(4-fluorphenyl)-1-butanon [German] [ACD/IUPAC Name]
4-{4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-1-piperidinyl}-1-(4-fluorophenyl)-1-butanone [ACD/IUPAC Name]
4-{4-[4-Chloro-3-(trifluorométhyl)phényl]-4-hydroxy-1-pipéridinyl}-1-(4-fluorophényl)-1-butanone [French] [ACD/IUPAC Name]
4-{4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-1-(4-fluorophenyl)butan-1-one
Butyrophenone, 4-[4-(4-chloro-α,α,α-trifluoro-m-tolyl)-4-hydroxypiperidino]-4'-fluoro-
clofluperol [INN]
More...

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

2237 [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: 539.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 280.1±30.1 °C
Index of Refraction: 1.542
Molar Refractivity: 106.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 4.11
ACD/KOC (pH 5.5): 21.84
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 204.23
ACD/KOC (pH 7.4): 1086.13
Polar Surface Area: 41 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 336.8±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-011  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  0.6472
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.574 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 :   1.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.312E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -11.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3590
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6024  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3174  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1475
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4373
 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):  3.07E-007 Pa (2.3E-009 mm Hg)
  Log Koa (Koawin est  ): 16.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78 
       Octanol/air (Koa) model:  4.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8224 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.364E+004
      Log Koc:  4.971 

 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 = 2.435 (BCF = 272.4)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.293E+009  hours   (2.622E+008 days)
    Half-Life from Model Lake : 6.866E+010  hours   (2.861E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.000135        5.26         1000       
   Water     2.62            4.32e+003    1000       
   Soil      79.3            8.64e+003    1000       
   Sediment  18.1            3.89e+004    0          
     Persistence Time: 9.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement