Ebastine C32H39NO2 structure

Flashcard maker : Alexander Barker

Molecular FormulaC32H39NO2
Average mass469.658 Da
Density1.1±0.1 g/cm3
Boiling Point596.3±50.0 °C at 760 mmHg
Flash Point314.5±30.1 °C
Molar Refractivity144.7±0.4 cm3
Polarizability57.3±0.5 10-24cm3
Surface Tension47.5±5.0 dyne/cm
Molar Volume428.6±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      80-86 °C LKT Labs
      [E0403]
      81 °C Biosynth Q-201053
      80-82 °C LabNetwork LN00244343
    • Experimental Boiling Point:

      596.3 °C LKT Labs
      [E0403]
    • Experimental LogP:

      7.791 Vitas-M STK624411
    • Experimental Flash Point:

      315 °C Biosynth Q-201053
    • Experimental Gravity:

      315 g/mL Biosynth Q-201053
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-B0674
      DMSO 2 mg/mL; Water <1 mg/mL MedChem Express HY-B0674
  • Miscellaneous
    • Safety:

      H413 LKT Labs
      [E0403]
      None LKT Labs
      [E0403]
      P261; P262 Biosynth Q-201053
    • 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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