Melatonin C13H16N2O2 structure

C13H16N2O2 structure
Molecular Formula C13H16N2O2
Average mass 232.278 Da
Density 1.2±0.1 g/cm3
Boiling Point 512.8±40.0 °C at 760 mmHg
Flash Point 264.0±27.3 °C
Molar Refractivity 67.6±0.3 cm3
Polarizability 26.8±0.5 10-24cm3
Surface Tension 46.7±3.0 dyne/cm
Molar Volume 197.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      H360F LKT Labs
      P261; P262 Biosynth M-1200, M-1250
      R60 LKT Labs
      Repr. LKT Labs
    • Target Organs:

      Melatonin receptor agonist;MPO inhibitor;Estrogen Receptor antagonist;ROR agonist, Calmodulin TargetMol T1659
    • Chemical Class:

      alkaloid Microsource
    • Drug Status:

      experimental Microsource
    • Compound Source:

      Isol. from bovine pineal glands Zerenex Molecular
      pineal gland Microsource
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3550
      Endocrinology/ Hormones TargetMol T1659
      Endogenous hormone that acts as an agonist at melatonin receptors MT1 and MT2. Exhibits a prominent role in the control of circadian rhythm, displays immunomodulatory activity and acts as a powerful a
      ntioxidant in vivo. Tocris Bioscience 3550
      Endogenous hormone that acts as an agonist at melatonin receptors MT1 and MT2. Exhibits a prominent role in the control of circadian rhythm, displays immunomodulatory activity and acts as a powerful antioxidant in vivo. Tocris Bioscience 3550
      Endogenous hormone; agonist at MT1 and MT2 Tocris Bioscience 3550
      Melatonin (MT) Receptors Tocris Bioscience 3550
      Melatonin is a hormone produced in the brain by the pineal gland from the amino acid tryptophan. MedChem Express , HY-B0075
      Melatonin is a hormone produced in the brain by the pineal gland from the amino acid tryptophan. ;Target: Approved: 2007 (the European Medicines Agency)Melatonin (N-acetyl-5-methoxytryptamine), the chief secretory product of the pineal gland in the brain, is well known for its functional versatility. In hundreds of investigations, melatonin has been documented as a direct free radical scavenger and an indirect antioxidant, as well as an important immunomodulatory agent [1]. Melatonin may be effective for a variety of disorders, the optimum dose of melatonin for human radioprotection is yet to be determined. We propose that, in the future, melatonin improve the therapeutic ratio in radiation oncology [2]. MedChem Express HY-B0075
      melatonin receptor;MPO;Estrogen receptor;ROR-beta, Calmodulin TargetMol T1659
      Others MedChem Express HY-B0075
      Product of tryptophan metabolism by the pineal gland; Zerenex Molecular
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 512.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 264.0±27.3 °C
Index of Refraction: 1.600
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.30
ACD/KOC (pH 5.5): 209.82
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.30
ACD/KOC (pH 7.4): 209.82
Polar Surface Area: 54 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 197.6±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) = 1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 435.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): 182.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.37E-007 (Modified Grain method)
 MP (exp database): 117 deg C
 Subcooled liquid VP: 1.12E-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): 1164
 log Kow used: 1.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1030.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.56E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.597E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.65 (KowWin est)
 Log Kaw used: -11.980 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.630
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0337
 Biowin2 (Non-Linear Model) : 0.9947
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4987 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7266 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3704
 Biowin6 (MITI Non-Linear Model): 0.2410
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1904
 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): 0.000149 Pa (1.12E-006 mm Hg)
 Log Koa (Koawin est ): 13.630
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0201 
 Octanol/air (Koa) model: 10.5 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.42 
 Mackay model : 0.616 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 212.2906 E-12 cm3/molecule-sec
 Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.605 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2550
 Log Koc: 3.406 

 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 = 0.567 (BCF = 3.689)
 log Kow used: 1.65 (estimated)

 Volatilization from Water:
 Henry LC: 2.56E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.486E+010 hours (1.452E+009 days)
 Half-Life from Model Lake : 3.802E+011 hours (1.584E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 2.03 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.93 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 3.3e-007 1.21 1000 
 Water 29.9 900 1000 
 Soil 70 1.8e+003 1000 
 Sediment 0.0832 8.1e+003 0 
 Persistence Time: 1.25e+003 hr


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