ChemSpider 2D Image | Astemizole | C28H31FN4O

Astemizole

  • Molecular FormulaC28H31FN4O
  • Average mass458.570 Da
  • Monoisotopic mass458.248199 Da
  • ChemSpider ID2160

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Featured data source



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

1-(4-Fluorbenzyl)-N-{1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
1-(4-Fluorobenzyl)-N-{1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}-1H-benzimidazol-2-amine [ACD/IUPAC Name]
1-(4-Fluorobenzyl)-N-{1-[2-(4-méthoxyphényl)éthyl]-4-pipéridinyl}-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
1-(4-Fluorobenzyl)-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine
1H-BENZIMIDAZOL-2-AMINE, 1-((4-FLUOROPHENYL)METHYL)-N-(1-(2-(4-METHOXYPHENYL)ETHYL)-4-PIPERIDINYL)-
1H-Benzimidazol-2-amine, 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]- [ACD/Index Name]
Astemisan
Astemizolum [Latin]
Histazol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A6424_SIGMA [DBID]
BRN 4830190 [DBID]
C06832 [DBID]
CCRIS 7595 [DBID]
D00234 [DBID]
DivK1c_000039 [DBID]
HSDB 6799 [DBID]
KBio1_000039 [DBID]
KBio2_000928 [DBID]
KBio2_003496 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth W-104654
      H315; H319; H335 Biosynth W-104654
      P261; P305+P351+P338 Biosynth W-104654
      Warning Biosynth W-104654
    • Target Organs:

      Histamine Receptor;Potassium Channel inhibitor TargetMol T1278
    • Drug Status:

      withdrawn BIONET-Key Organics KS-5171
    • Compound Source:

      synthetic Microsource [02300094]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3489
      Histamine H1 receptor;Potassium Channel TargetMol T1278
      Histamine H1 Receptors Tocris Bioscience 3489
      Histamine Receptors Tocris Bioscience 3489
      Membrane Transporter/Ion Channel; Neuroscience TargetMol T1278
      Orally active, potent H1 antagonist. Also KV11.1 (hERG) channel blocker. Tocris Bioscience 3489
      Orally active, potent histamine H1 antagonist (IC50 = 4 nM) that displays 20-fold, > 250-fold and > 250-fold selectivity over 5-HT, dopamine and muscarinic acetylcholine receptors respectively. Exhibi ts antimalarial activity in multidrug resistant strains in vitro (IC50 = 227 - 734 nM). Also potent KV11.1 (hERG) channel blocker (IC50 = 0.9 nM) that displays cardiotoxicity in vivo. Tocris Bioscience 3489
      Orally active, potent histamine H1 antagonist (IC50 = 4 nM) that displays 20-fold, > 250-fold and > 250-fold selectivity over 5-HT, dopamine and muscarinic acetylcholine receptors respectively. Exhibits antimalarial activity in multidrug resistant strains in vitro (IC50 = 227 - 734 nM). Also potent KV11.1 (hERG) channel blocker (IC50 = 0.9 nM) that displays cardiotoxicity in vivo. Tocris Bioscience 3489
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 627.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.2±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 133.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 4.79
ACD/KOC (pH 5.5): 11.72
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 458.31
ACD/KOC (pH 7.4): 1122.13
Polar Surface Area: 42 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 379.8±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-012  (Modified Grain method)
    MP  (exp database):  149.1 deg C
    Subcooled liquid VP: 2.68E-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):  0.04316
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -13.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5332
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2561  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5537
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1070
 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):  3.57E-009 Pa (2.68E-011 mm Hg)
  Log Koa (Koawin est  ): 19.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  840 
       Octanol/air (Koa) model:  8.73E+006 
   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 = 360.2607 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.376 Min
   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    :  2.423E+007
      Log Koc:  7.384 

 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 = 4.252 (BCF = 1.785e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.777E+011  hours   (2.824E+010 days)
    Half-Life from Model Lake : 7.393E+012  hours   (3.081E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       4.42e-006       0.713        1000       
   Water     0.843           4.32e+003    1000       
   Soil      56              8.64e+003    1000       
   Sediment  43.2            3.89e+004    0          
     Persistence Time: 1.41e+004 hr




                    

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