adrenaline C9H13NO3 structure

C9H13NO3 structure
Molecular Formula C9H13NO3
Average mass 183.204 Da
Density 1.3±0.1 g/cm3
Boiling Point 413.1±40.0 °C at 760 mmHg
Flash Point 207.9±17.9 °C
Molar Refractivity 49.3±0.3 cm3
Polarizability 19.6±0.5 10-24cm3
Surface Tension 59.9±3.0 dyne/cm
Molar Volume 142.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      SLIGHT COFFEE POWDER NIH Clinical Collection
      [SMR000857209]
    • Safety:

      23/24/25 LKT Labs
      [E6432]
      H301 H310 H331 LKT Labs
      [E6432]
      T LKT Labs
      [E6432]
      UN 2811 6.1/PG 2 LKT Labs
      [E6432]
    • Target Organs:

      Adrenergic Receptor TargetMol T1071L2
    • Bio Activity:

      ??-adrenergic receptor TargetMol T1071L2
      Adrenergic Receptor MedChem Express HY-B0447
      DL-Epinephrine(DL-Adrenaline) is a hormone and a neurotransmitter. MedChem Express
      DL-Epinephrine(DL-Adrenaline) is a hormone and a neurotransmitter.; Target: Adrenergic Receptor; Epinephrine is a hormone and a neurotransmitter. MedChem Express HY-B0447
      DL-Epinephrine(DL-Adrenaline) is a hormone and a neurotransmitter.;Target: Adrenergic ReceptorEpinephrine is a hormone and a neurotransmitter. The investigation of the pharmacology of epinephrine made a major contribution to the understanding of the autonomic system and the function of the sympathetic system. Epinephrine remains a useful medicine for several emergency indications. This is despite its non-specific action on adrenoceptors and the subsequent development of multiple selective medicines that target subtypes of the adrenoceptors. The word adrenaline is used in common parlance to denote increased activation of the sympathetic system associated with the energy and excitement of the fight-or-flight response, even though this is physiologically inaccurate. The influence of adrenaline is mainly limited to a metabolic effect and bronchodilation effect on organs devoid of direct sympathetic innervation [1, 2]. MedChem Express HY-B0447
      GPCR/G protein MedChem Express HY-B0447
      GPCR/G Protein TargetMol T1071L2
      GPCR/G protein; MedChem Express HY-B0447
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 413.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 207.9±17.9 °C
Index of Refraction: 1.608
Molar Refractivity: 49.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -3.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 142.7±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) = -0.69
 Log Kow (Exper. database match) = -1.37
 Exper. Ref: Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 345.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 123.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.48E-008 (Modified Grain method)
 MP (exp database): 211-212 deg C
 Subcooled liquid VP: 7.07E-006 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): 1e+006
 log Kow used: -1.37 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 180 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 180.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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 : 7.06E-019 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.803E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.37 (exp database)
 Log Kaw used: -16.540 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.170
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2045
 Biowin2 (Non-Linear Model) : 0.9885
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0915 (weeks )
 Biowin4 (Primary Survey Model) : 3.8355 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5547
 Biowin6 (MITI Non-Linear Model): 0.5012
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0008
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000943 Pa (7.07E-006 mm Hg)
 Log Koa (Koawin est ): 15.170
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00318 
 Octanol/air (Koa) model: 363 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.103 
 Mackay model : 0.203 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 138.1532 E-12 cm3/molecule-sec
 Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.929 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 133.1
 Log Koc: 2.124 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -1.37 (expkow database)

 Volatilization from Water:
 Henry LC: 7.06E-019 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.122E+015 hours (4.677E+013 days)
 Half-Life from Model Lake : 1.225E+016 hours (5.102E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 3.78e-011 1.86 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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