ChemSpider 2D Image | Bromperidol | C21H23BrFNO2

Bromperidol

  • Molecular FormulaC21H23BrFNO2
  • Average mass420.315 Da
  • Monoisotopic mass419.089600 Da
  • ChemSpider ID2354

More details:



Featured data source



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

10457-90-6 [RN]
1-Butanone, 4-[4-(4-bromophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)- [ACD/Index Name]
233-943-3 [EINECS]
3737
4-[4-(4-Bromophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone [ACD/IUPAC Name]
4-[4-(4-Bromophényl)-4-hydroxy-1-pipéridinyl]-1-(4-fluorophényl)-1-butanone [French] [ACD/IUPAC Name]
4-[4-(4-Bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
4-[4-(4-Bromphenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorphenyl)-1-butanon [German] [ACD/IUPAC Name]
4-[4-(p-Bromophenyl)-4-hydroxypiperidino]-4'-fluorobutyrophenone
Bromperidol [Wiki]
More...

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

BRN 1552256 [DBID]
CC 2489 [DBID]
D01101 [DBID]
NCGC00016692-01 [DBID]
Prestwick_781 [DBID]
Prestwick0_000509 [DBID]
Prestwick1_000509 [DBID]
R 11333 [DBID]
SPBio_002358 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Therapeutical Effect:

      antipsychotic Rudolf Boehm Institute [01505972]
    • Compound Source:

      synthetic; R-11333 Rudolf Boehm Institute [01505972]
    • Bio Activity:

      5-HT Receptor MedChem Express HY-B0901
      Bromperidol is a butyrophenone derivative, is a potent and long-acting neuroleptic, used as an antipsychotic in the treatment of schizophrenia. MedChem Express , HY-B0901
      GPCR/G protein MedChem Express HY-B0901
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-B0901
  • Gas Chromatography
    • Retention Index (Kovats):

      3019 (estimated with error: 89) NIST Spectra mainlib_158278, replib_248232, replib_248788
    • Retention Index (Linear):

      3023 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 10457906; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 543.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 282.6±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.62
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 39.35
ACD/KOC (pH 7.4): 280.88
Polar Surface Area: 41 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 307.5±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-011  (Modified Grain method)
    MP  (exp database):  155 deg C
    Subcooled liquid VP: 1.26E-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):  3.728
       log Kow used: 4.45 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  90 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.23 mg/L
    Wat Sol (Exper. database match) =  90.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.812E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7553
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2380  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6376  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0393
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1304
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 16.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  1.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.9641 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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 = 1.883 (BCF = 76.34)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.92E+010  hours   (4.133E+009 days)
    Half-Life from Model Lake : 1.082E+012  hours   (4.509E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       5.49e-006       2.21         1000       
   Water     3.63            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  4.89            3.89e+004    0          
     Persistence Time: 8.52e+003 hr




                    

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