ChemSpider 2D Image | 2-iodo-melatonin | C13H15IN2O2

2-iodo-melatonin

  • Molecular FormulaC13H15IN2O2
  • Average mass358.175 Da
  • Monoisotopic mass358.017822 Da
  • ChemSpider ID103191

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-iodo-melatonin
Acetamide, N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]- [ACD/Index Name]
N-[2-(2-Iod-5-methoxy-1H-indol-3-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(2-Iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide [ACD/IUPAC Name]
N-[2-(2-Iodo-5-méthoxy-1H-indol-3-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
[93515-00-5]
140671-15-4 [RN]
2-I-MLT
2-I-MLT|2-iodomelatonin
2-Iodomelatonin
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0100610 [DBID]
Lopac-I-1899 [DBID]
NCGC00015552-01 [DBID]
NCGC00024758-01 [DBID]
Tocris-0737 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 737
      High affinity melatonin agonist Tocris Bioscience 0737, 737
      Melatonin (MT) Receptors Tocris Bioscience 737
      Potent melatonin agonist (pKi values are 10.55 and 9.87 at human recombinant MT1 and MT2 receptors respectively). 2-[125I]-iodomelatonin has been used to identify, characterize and localize melatonin binding sites in the brain and peripheral tissues. Tocris Bioscience 0737
      Potent melatonin agonist (pKi values are 10.55 and 9.87 at human recombinant MT1 and MT2 receptors respectively). 2-[125I]-iodomelatonin has been used to identify, characterize and localize melatonin binding sites in the brain and peripheral tissues. Tocris Bioscience 737

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

Density: 1.6±0.1 g/cm3
Boiling Point: 574.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.3±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.90
ACD/KOC (pH 5.5): 604.06
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.90
ACD/KOC (pH 7.4): 604.06
Polar Surface Area: 54 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 219.7±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-010  (Modified Grain method)
    Subcooled liquid VP: 6.74E-008 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):  21.91
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -12.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2151
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1755  (months      )
   Biowin4 (Primary Survey Model) :   3.4179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3964
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0950
 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):  8.99E-006 Pa (6.74E-008 mm Hg)
  Log Koa (Koawin est  ): 15.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 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): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4215
      Log Koc:  3.625 

 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 = 1.466 (BCF = 29.22)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.869E+011  hours   (7.786E+009 days)
    Half-Life from Model Lake : 2.038E+012  hours   (8.494E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       5.89e-007       1.21         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr




                    

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