ChemSpider 2D Image | (2S,3S,4R,5R,6R)-4-(2-Acetamidoethyl)-3,4,5-trihydroxy-6-(1H-indol-6-yloxy)-2-methoxytetrahydro-2H-pyran-2-carboxylic acid | C19H24N2O9

(2S,3S,4R,5R,6R)-4-(2-Acetamidoethyl)-3,4,5-trihydroxy-6-(1H-indol-6-yloxy)-2-methoxytetrahydro-2H-pyran-2-carboxylic acid

  • Molecular FormulaC19H24N2O9
  • Average mass424.402 Da
  • Monoisotopic mass424.148193 Da
  • ChemSpider ID2300465
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S,3S,4R,5R,6R)-4-(2-Acetamidoethyl)-3,4,5-trihydroxy-6-(1H-indol-6-yloxy)-2-methoxytetrahydro-2H-pyran-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,3S,4R,5R,6R)-4-(2-Acetamidoethyl)-3,4,5-trihydroxy-6-(1H-indol-6-yloxy)-2-methoxytetrahydro-2H-pyran-2-carboxylic acid [ACD/IUPAC Name]
Acide (2S,3S,4R,5R,6R)-4-(2-acétamidoéthyl)-3,4,5-trihydroxy-6-(1H-indol-6-yloxy)-2-méthoxytétrahydro-2H-pyrane-2-carboxylique [French] [ACD/IUPAC Name]
6-Hydroxymelatonin glucuronide
94840-69-4 [RN]
β-D-Glucopyranosiduronic acid, 3-(2-(acetylamino)-5-methoxy-1H-indol-6-yl)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 782.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.5±3.0 kJ/mol
Flash Point: 427.2±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 102.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.03
ACD/LogD (pH 5.5): -3.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 83.4±5.0 dyne/cm
Molar Volume: 276.4±5.0 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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-021  (Modified Grain method)
    Subcooled liquid VP: 4.32E-018 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):  809
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.250E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -27.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2151
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8361  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5911
   Biowin6 (MITI Non-Linear Model):   0.0641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7504
 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):  5.76E-016 Pa (4.32E-018 mm Hg)
  Log Koa (Koawin est  ): 28.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E+009 
       Octanol/air (Koa) model:  2.69E+015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 347.2242 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.179 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.706E+026  hours   (7.108E+024 days)
    Half-Life from Model Lake : 1.861E+027  hours   (7.755E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.62e-011       0.739        1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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