Fenoterol C17H21NO4 structure

Flashcard maker : Alexander Barker

Molecular FormulaC17H21NO4
Average mass303.353 Da
Density1.3±0.1 g/cm3
Boiling Point566.0±45.0 °C at 760 mmHg
Flash Point203.1±19.3 °C
Molar Refractivity84.9±0.3 cm3
Polarizability33.7±0.5 10-24cm3
Surface Tension62.4±3.0 dyne/cm
Molar Volume235.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      10 mM in H2O MedChem Express http://www.medchemexpress.com/Dicloxacillin-Sodium-hydrate.html, HY-B0976
  • Miscellaneous
    • Bio Activity:

      Adrenergic Receptor MedChem Express HY-B0976
      Fenoterol is a ? 2 adrenergic agonist designed to open up the airways to the lungs, is classed as sympathomimetic ?2 agonist and asthma medication. MedChem Express HY-B0976
      GPCR/G protein MedChem Express HY-B0976
      GPCR/G protein; MedChem Express HY-B0976
  • Gas Chromatography
    • Retention Index (Kovats):

      2823 (estimated with error: 89) NIST Spectra mainlib_248759

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

Density: 1.3±0.1 g/cm3
Boiling Point: 566.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 203.1±19.3 °C
Index of Refraction: 1.642
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.89
ACD/LogD (pH 5.5): -1.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.38
Polar Surface Area: 93 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 235.2±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) = 1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 480.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): 203.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.43E-012 (Modified Grain method)
 Subcooled liquid VP: 7.28E-010 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): 4.137e+004
 log Kow used: 1.22 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 93327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.04E-023 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.099E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.22 (KowWin est)
 Log Kaw used: -21.371 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 22.591
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.3178
 Biowin2 (Non-Linear Model) : 0.9857
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8075 (weeks )
 Biowin4 (Primary Survey Model) : 3.6333 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1880
 Biowin6 (MITI Non-Linear Model): 0.0619
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4122
 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): 9.71E-008 Pa (7.28E-010 mm Hg)
 Log Koa (Koawin est ): 22.591
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 30.9 
 Octanol/air (Koa) model: 9.57E+009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 306.1035 E-12 cm3/molecule-sec
 Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 25.159 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 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 : 2.538E+004
 Log Koc: 4.404 

 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 = -0.412 (BCF = 0.3876)
 log Kow used: 1.22 (estimated)

 Volatilization from Water:
 Henry LC: 1.04E-023 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.805E+019 hours (4.086E+018 days)
 Half-Life from Model Lake : 1.07E+021 hours (4.457E+019 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.82 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 3.72e-013 0.839 1000 
 Water 32.5 360 1000 
 Soil 67.4 720 1000 
 Sediment 0.0688 3.24e+003 0 
 Persistence Time: 625 hr




 

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