ChemSpider 2D Image | Sertindole | C24H26ClFN4O

Sertindole

  • Molecular FormulaC24H26ClFN4O
  • Average mass440.941 Da
  • Monoisotopic mass440.177917 Da
  • ChemSpider ID54229

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1-(2-{4-[5-Chlor-1-(4-fluorphenyl)-1H-indol-3-yl]-1-piperidinyl}ethyl)-2-imidazolidinon [German] [ACD/IUPAC Name]
1-(2-{4-[5-Chloro-1-(4-fluorophenyl)-1H-indol-3-yl]-1-piperidinyl}ethyl)-2-imidazolidinone [ACD/IUPAC Name]
1-(2-{4-[5-Chloro-1-(4-fluorophényl)-1H-indol-3-yl]-1-pipéridinyl}éthyl)-2-imidazolidinone [French] [ACD/IUPAC Name]
1-(2-{4-[5-Chloro-1-(4-fluorophenyl)-1H-indol-3-yl]piperidin-1-yl}ethyl)imidazolidin-2-one
1-[2-[4-[5-Chloro-1-(4-fluorophenyl)-1H-indol-3-yl]-1-piperidinyl]ethyl]-2-imidazolidinone
1-[2-[4-[5-chloro-1-(p-fluorophenyl)indol-3-yl]piperidino]ethyl]-2-imidazolidinone
106516-24-9 [RN]
2-Imidazolidinone, 1-[2-[4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]-1-piperidinyl]ethyl]
2-Imidazolidinone, 1-[2-[4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]-1-piperidinyl]ethyl]- [ACD/Index Name]
6455
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07567 [DBID]
D00561 [DBID]
S-1991 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1141
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1141
      N05AE03 Wikidata Q418050
      no pictogram Axon Medchem 1141
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1141
      Warning Axon Medchem 1141
    • Chemical Class:

      A phenylindole that is 1<element>H</element>-indole which is substituted on the nitrogen by a <ital>p</ital>-chlorophenyl group, at position 5 by chlorine, and at position 3 by a piperidin-4-yl group, which is itself substituted on the nitrogen by a 2-(2-oxoimidazolidin-1-yl)ethyl group. ChEBI CHEBI:9122
    • Bio Activity:

      Others MedChem Express HY-14543
      Sertindole, a neuroleptic, is one of the newer antipsychotic medications available.; Target: Multi-target; In vitro studies showed that sertindole exerts a potent antagonism at serotonin 5-HT2A, 5-HT2C, dopamine D2, and ?l adrenergic receptors. MedChem Express HY-14543

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

Density: 1.4±0.1 g/cm3
Boiling Point: 592.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 311.9±30.1 °C
Index of Refraction: 1.671
Molar Refractivity: 120.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 3.57
ACD/KOC (pH 5.5): 14.03
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 139.95
ACD/KOC (pH 7.4): 549.47
Polar Surface Area: 41 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 322.7±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-013  (Modified Grain method)
    Subcooled liquid VP: 7.56E-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):  0.1254
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.670E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -17.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6054
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2815  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7031  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3878
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1540
 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):  1.01E-008 Pa (7.56E-011 mm Hg)
  Log Koa (Koawin est  ): 22.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  298 
       Octanol/air (Koa) model:  8.61E+009 
   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 = 236.2235 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 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    :  9.43E+006
      Log Koc:  6.975 

 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 = 3.026 (BCF = 1061)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.551E+016  hours   (1.063E+015 days)
    Half-Life from Model Lake : 2.783E+017  hours   (1.159E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       1.5e-009        1.09         1000       
   Water     3.15            4.32e+003    1000       
   Soil      86.2            8.64e+003    1000       
   Sediment  10.7            3.89e+004    0          
     Persistence Time: 9.11e+003 hr




                    

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