ChemSpider 2D Image | (6aR)-1-Methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl beta-D-glucopyranoside | C23H27NO7

(6aR)-1-Methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl β-D-glucopyranoside

  • Molecular FormulaC23H27NO7
  • Average mass429.463 Da
  • Monoisotopic mass429.178741 Da
  • ChemSpider ID139468

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(6aR)-1-Methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]chinolin-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(6aR)-1-Methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
β-D-Glucopyranoside de (6aR)-1-méthoxy-5,6,6a,7-tétrahydro-4H-dibenzo[de,g]quinoléin-2-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (6aR)-5,6,6a,7-tetrahydro-1-methoxy-4H-dibenzo[de,g]quinolin-2-yl [ACD/Index Name]
(-)-Asimilobine-2-O-β-D-glucoside
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(((R)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl)oxy)tetrahydro-2H-pyran-3,4,5-triol
151601-87-5 [RN]
Asimilobine-2-O-glucoside
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL514235/
β-D-Glucopyranoside, 5,6,6a,7-tetrahydro-1-methoxy-4H-dibenzo(de,g)quinolin-2-yl, (R)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 687.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 369.4±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 111.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.23
ACD/LogD (pH 5.5): -1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.60
Polar Surface Area: 121 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 304.9±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-019  (Modified Grain method)
    Subcooled liquid VP: 3.18E-016 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):  482.8
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.841E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -19.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3576
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7966  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5559
   Biowin6 (MITI Non-Linear Model):   0.0497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9792
 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):  4.24E-014 Pa (3.18E-016 mm Hg)
  Log Koa (Koawin est  ): 20.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E+007 
       Octanol/air (Koa) model:  7.76E+007 
   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 = 261.7929 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.417 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    :  598
      Log Koc:  2.777 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.939E+018  hours   (1.641E+017 days)
    Half-Life from Model Lake : 4.298E+019  hours   (1.791E+018 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       2.32e-005       0.981        1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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