ChemSpider 2D Image | 2-Phenylmelatonin | C19H20N2O2

2-Phenylmelatonin

  • Molecular FormulaC19H20N2O2
  • Average mass308.374 Da
  • Monoisotopic mass308.152466 Da
  • ChemSpider ID3236027

More details:

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

151889-03-1 [RN]
2-Phenylmelatonin
Acetamide, N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]- [ACD/Index Name]
N-[2-(5-Methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(5-Methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide [ACD/IUPAC Name]
N-[2-(5-Méthoxy-2-phényl-1H-indol-3-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
[151889-03-1] [RN]
Acetamide,N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]-
N-(2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl)acetamide
N-[2-(5-Methoxy-2-phenyl-1H-indol-3-yl)-ethyl]-acetamide
More...

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

NCGC00024727-01 [DBID]
Tocris-0680 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 680
      Highly potent melatonin agonist; displays higher affinity and greater potency than melatonin itself. The EC50 values for G protein activation in MT1 and MT2-transfected cells are 65 and 58 pM respecti vely. Tocris Bioscience 0680
      Highly potent melatonin agonist; displays higher affinity and greater potency than melatonin itself. The EC50 values for G protein activation in MT1 and MT2-transfected cells are 65 and 58 pM respectively. Tocris Bioscience 680
      Melatonin (MT) Receptors Tocris Bioscience 680
      Potent melatonin agonist Tocris Bioscience 0680, 680

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 612.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.2±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 310.19
ACD/KOC (pH 5.5): 2114.05
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 310.19
ACD/KOC (pH 7.4): 2114.05
Polar Surface Area: 54 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 262.9±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-011  (Modified Grain method)
    Subcooled liquid VP: 3.79E-009 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):  13.44
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.487E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -13.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1256
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1768
   Biowin6 (MITI Non-Linear Model):   0.0540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3540
 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):  5.05E-007 Pa (3.79E-009 mm Hg)
  Log Koa (Koawin est  ): 16.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94 
       Octanol/air (Koa) model:  7.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.6779 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.832E+004
      Log Koc:  4.993 

 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 = 1.925 (BCF = 84.19)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.219E+011  hours   (2.175E+010 days)
    Half-Life from Model Lake : 5.693E+012  hours   (2.372E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       5.2e-006        1.19         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.689           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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