ChemSpider 2D Image | Glycoperine | C19H21NO8

Glycoperine

  • Molecular FormulaC19H21NO8
  • Average mass391.372 Da
  • Monoisotopic mass391.126709 Da
  • ChemSpider ID391209

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4,8-Dimethoxyfuro[2,3-b]chinolin-7-yl-6-desoxy-α-L-mannopyranosid [German] [ACD/IUPAC Name]
4,8-Dimethoxyfuro[2,3-b]quinolin-7-yl 6-deoxy-α-L-mannopyranoside [ACD/IUPAC Name]
55740-45-9 [RN]
6-Désoxy-α-L-mannopyranoside de 4,8-diméthoxyfuro[2,3-b]quinoléin-7-yle [French] [ACD/IUPAC Name]
Glycoperine
α-L-Mannopyranoside, 4,8-dimethoxyfuro[2,3-b]quinolin-7-yl 6-deoxy- [ACD/Index Name]
(2S,3R,4R,5R,6S)-2-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-6-methyloxane-3,4,5-triol
A-L-MANNOPYRANOSIDE,4,8-DIMETHOXYFURO[2,3-B]QUINOLIN-7-YL 6-DEOXY-

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

C10686 [DBID]
ZINC03984166 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 606.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 320.5±31.5 °C
    Index of Refraction: 1.661
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): -0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.40
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 3.03
    ACD/KOC (pH 7.4): 73.79
    Polar Surface Area: 124 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 270.2±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-016  (Modified Grain method)
    Subcooled liquid VP: 1.04E-013 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):  166.6
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.144e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -19.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0858
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8930  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7147
   Biowin6 (MITI Non-Linear Model):   0.1184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0880
 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):  1.39E-011 Pa (1.04E-013 mm Hg)
  Log Koa (Koawin est  ): 19.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+005 
       Octanol/air (Koa) model:  7.62E+006 
   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 = 233.1451 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   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    :  154.5
      Log Koc:  2.189 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.455E+017  hours   (3.523E+016 days)
    Half-Life from Model Lake : 9.223E+018  hours   (3.843E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.64e-007       1.1          1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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