ChemSpider 2D Image | 6-Hydroxymelatonin | C13H16N2O3

6-Hydroxymelatonin

  • Molecular FormulaC13H16N2O3
  • Average mass248.278 Da
  • Monoisotopic mass248.116089 Da
  • ChemSpider ID1794

More details:






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

2208-41-5 [RN]
6-Hydroxymelatonin [Wiki]
Acetamide, N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]- [ACD/Index Name]
N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide [ACD/IUPAC Name]
N-[2-(6-Hydroxy-5-méthoxy-1H-indol-3-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
3-(N-Acetylaminoethyl)-6-hydroxy-5-methoxyindole
6-Hydroxy melatonin
6-OH-melatonin
6-OH-MLT
More...

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

TV437T5077 [DBID]
BRN 0483231 [DBID]
C05643 [DBID]
CCRIS 3473 [DBID]
EU-0100612 [DBID]
H0627_SIGMA [DBID]
Lopac-H-0627 [DBID]
NCGC00015495-01 [DBID]
UNII:TV437T5077 [DBID]
ZINC00057344 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 564.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 295.3±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.57
ACD/KOC (pH 5.5): 103.23
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.57
ACD/KOC (pH 7.4): 103.18
Polar Surface Area: 74 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 196.1±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-010  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  4046
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.721E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -15.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1419
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3788
   Biowin6 (MITI Non-Linear Model):   0.2243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0143
 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):  3.05E-006 Pa (2.29E-008 mm Hg)
  Log Koa (Koawin est  ): 16.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1.84E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.4306 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.468E+014  hours   (1.445E+013 days)
    Half-Life from Model Lake : 3.783E+015  hours   (1.576E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.81e-009       1.21         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form