ChemSpider 2D Image | Setoperone | C21H24FN3O2S

Setoperone

  • Molecular FormulaC21H24FN3O2S
  • Average mass401.498 Da
  • Monoisotopic mass401.157318 Da
  • ChemSpider ID61870

More details:






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

5495
5H-Thiazolo[3,2-a]pyrimidin-5-one, 6-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2,3-dihydro-7-methyl- [ACD/Index Name]
6-(2-(4-(4-Fluorobenzoyl)-1-piperidinyl)ethyl)-7-methyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
6-(2-(4-(p-fluorobenzoyl)piperidino)ethyl)-2,3-dihydro-7-methyl-5h-thiazolo[3,2-a]pyrimidin-5-one
6-{2-[4-(4-Fluorbenzoyl)-1-piperidinyl]ethyl}-7-methyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-on [German] [ACD/IUPAC Name]
6-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-7-methyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one [ACD/IUPAC Name]
6-{2-[4-(4-Fluorobenzoyl)-1-pipéridinyl]éthyl}-7-méthyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one [French] [ACD/IUPAC Name]
86487-64-1 [RN]
BQ67CS3Q3E
Setoperona [Spanish] [INN]
More...

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

R 52245 [DBID]
D02686 [DBID]
R-52245 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 558.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.3±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 109.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.45
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 11.60
ACD/KOC (pH 7.4): 125.02
Polar Surface Area: 78 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 293.8±7.0 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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-011  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  2.455
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  388.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.648E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -16.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2419
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5735  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1771  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0425
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2885
 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):  4.51E-007 Pa (3.38E-009 mm Hg)
  Log Koa (Koawin est  ): 19.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66 
       Octanol/air (Koa) model:  1.54E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.2749 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.364E+005
      Log Koc:  5.135 

 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 = 1.243 (BCF = 17.51)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.378E+014  hours   (3.074E+013 days)
    Half-Life from Model Lake : 8.049E+015  hours   (3.354E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       1.12e-009       1.16         1000       
   Water     4.58            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.677           3.89e+004    0          
     Persistence Time: 7.73e+003 hr




                    

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