METIPRANOLOL C17H27NO4 structure

Flashcard maker : Paulina Ratliff

Molecular FormulaC17H27NO4
Average mass309.401 Da
Density1.1┬▒0.1 g/cm3
Boiling Point458.7┬▒45.0 °C at 760 mmHg
Flash Point231.2┬▒28.7 °C
Molar Refractivity87.0┬▒0.3 cm3
Polarizability34.5┬▒0.5 10-24cm3
Surface Tension37.6┬▒3.0 dyne/cm
Molar Volume289.5┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      106 ┬░C Jean-Claude Bradley Open Melting Point Dataset 16593, 17425

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

Density: 1.1┬▒0.1 g/cm3
Boiling Point: 458.7┬▒45.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8┬▒3.0 kJ/mol
Flash Point: 231.2┬▒28.7 °C
Index of Refraction: 1.513
Molar Refractivity: 87.0┬▒0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.29
Polar Surface Area: 68 Å2
Polarizability: 34.5┬▒0.5 10-24cm3
Surface Tension: 37.6┬▒3.0 dyne/cm
Molar Volume: 289.5┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.66
 Log Kow (Exper. database match) = 2.66
 Exper. Ref: Mannhold,R et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 399.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): 148.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.11E-008 (Modified Grain method)
 MP (exp database): 105-107 deg C
 Subcooled liquid VP: 1.88E-007 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): 589.4
 log Kow used: 2.66 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3446.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.32E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.148E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.66 (exp database)
 Log Kaw used: -11.268 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.928
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.3829
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5574 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6746 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6564
 Biowin6 (MITI Non-Linear Model): 0.4604
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2332
 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): 2.51E-005 Pa (1.88E-007 mm Hg)
 Log Koa (Koawin est ): 13.928
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.12 
 Octanol/air (Koa) model: 20.8 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.812 
 Mackay model : 0.905 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 241.8904 E-12 cm3/molecule-sec
 Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.531 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 217.2
 Log Koc: 2.337 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.507E-001 L/mol-sec
 Kb Half-Life at pH 8: 14.567 days 
 Kb Half-Life at pH 7: 145.674 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.698 (BCF = 4.991)
 log Kow used: 2.66 (expkow database)

 Volatilization from Water:
 Henry LC: 1.32E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.802E+009 hours (3.251E+008 days)
 Half-Life from Model Lake : 8.511E+010 hours (3.546E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 3.64 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.54 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 2.92e-006 1.06 1000 
 Water 14.7 900 1000 
 Soil 85.2 1.8e+003 1000 
 Sediment 0.163 8.1e+003 0 
 Persistence Time: 1.7e+003 hr




 

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