ChemSpider 2D Image | Ebastine | C32H39NO2

Ebastine

  • Molecular FormulaC32H39NO2
  • Average mass469.658 Da
  • Monoisotopic mass469.298065 Da
  • ChemSpider ID3079

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

1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one
1-[4-(1,1-Dimethylethyl)phenyl]-4-[4-(diphenylmethoxy)-1-piperidinyl]-1-butanone
1-Butanone, 1-[4-(1,1-dimethylethyl)phenyl]-4-[4-(diphenylmethoxy)-1-piperidinyl]- [ACD/Index Name]
4-[4-(Diphenylmethoxy)-1-piperidinyl]-1-[4-(2-methyl-2-propanyl)phenyl]-1-butanon [German] [ACD/IUPAC Name]
4-[4-(Diphenylmethoxy)-1-piperidinyl]-1-[4-(2-methyl-2-propanyl)phenyl]-1-butanone [ACD/IUPAC Name]
4-[4-(Diphénylméthoxy)-1-pipéridinyl]-1-[4-(2-méthyl-2-propanyl)phényl]-1-butanone [French] [ACD/IUPAC Name]
4-Diphenylmethoxy-1-[3-(4-tert-butylbenzoyl)propyl]piperidine
4'-tert-Butyl-4-[4-(diphenylmethoxy)piperidino]butyrophenone
5633
90729-43-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TQD7Q784P1 [DBID]
D01478 [DBID]
RP 64305 [DBID]
RP-64305 [DBID]
UNII:TQD7Q784P1 [DBID]
UNII-TQD7Q784P1 [DBID]
W-090 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      H413 LKT Labs [E0403]
      None LKT Labs [E0403]
      P261; P262 Biosynth Q-201053
      R06 Wikidata Q2327739
    • Target Organs:

      Histamine Receptor antagonist TargetMol T2335
    • Bio Activity:

      Antiallergic agent Zerenex Molecular [ZBioX-0028]
      Ebastine(LAS-W 090;RP64305) is a long-acting and selective H1-histamine receptor antagonist. MedChem Express
      Ebastine(LAS-W 090;RP64305) is a long-acting and selective H1-histamine receptor antagonist.; Target: Histamine H1 Receptor; Ebastine is a H1 antihistamine with low potential for causing drowsiness. MedChem Express HY-B0674
      Ebastine(LAS-W 090;RP64305) is a long-acting and selective H1-histamine receptor antagonist.;Target: Histamine H1 ReceptorEbastine is a H1 antihistamine with low potential for causing drowsiness. Ebastine (10 mg orally) causes brain histamine H1-receptor occupation of approximately 10%, consistent with its lower incidence of sedative effect, whereas (+)-chlorpheniramine occupied about 50% of brain H1-receptors even at a low but sedative dose of 2 mg; occupancy of (+)-chlorpheniramine was correlated with plasma (+)-chlorpheniramine concentration [1]. ebastine 10 or 20 mg once daily was rapidly effective in relieving symptoms of PAR in adult and adolescent patients; additional benefits of the 20-mg dose became apparent in the longer term [2]. ebastine is an effective and generally well-tolerated treatment for allergic rhinitis and chronic idiopathic urticaria. In addition to the regular tablet formulation, ebastine is available as a FDT, providing a treatment option that is particula MedChem Express HY-B0674
      GPCR/G protein MedChem Express HY-B0674
      GPCR/G protein; MedChem Express HY-B0674
      Histamine H1 receptor TargetMol T2335
      Histamine Receptor MedChem Express HY-B0674
      Neuroscience TargetMol T2335

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

Density: 1.1±0.1 g/cm3
Boiling Point: 596.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.5±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 144.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.79
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 471.60
ACD/KOC (pH 5.5): 537.60
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 23341.96
ACD/KOC (pH 7.4): 26608.81
Polar Surface Area: 30 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 428.6±5.0 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) =  7.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-012  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.003435
       log Kow used: 7.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.64  (KowWin est)
  Log Kaw used:  -10.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0504
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7072  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7065  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2370
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6901
 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):  1.72E-007 Pa (1.29E-009 mm Hg)
  Log Koa (Koawin est  ): 17.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.4 
       Octanol/air (Koa) model:  1.51E+005 
   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 = 149.6275 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 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    :  5.293E+006
      Log Koc:  6.724 

 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 = 3.100 (BCF = 1257)
       log Kow used: 7.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.292E+008  hours   (3.038E+007 days)
    Half-Life from Model Lake : 7.955E+009  hours   (3.315E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00139         1.72         1000       
   Water     0.634           4.32e+003    1000       
   Soil      50.4            8.64e+003    1000       
   Sediment  49              3.89e+004    0          
     Persistence Time: 1.39e+004 hr




                    

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