Found 1 result

Search term: DUYBDGOVGTYZNZ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (3R,8E)-3-Hydroxy-8-decene-4,6-diyn-1-yl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside | C21H30O11

(3R,8E)-3-Hydroxy-8-decene-4,6-diyn-1-yl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranoside

  • Molecular FormulaC21H30O11
  • Average mass458.456 Da
  • Monoisotopic mass458.178802 Da
  • ChemSpider ID9266897

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3R,8E)-3-Hydroxy-8-decen-4,6-diin-1-yl-6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(3R,8E)-3-Hydroxy-8-decene-4,6-diyn-1-yl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranoside [ACD/IUPAC Name]
6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]-β-D-glucopyranoside de (3R,8E)-3-hydroxy-8-décène-4,6-diyn-1-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (3R,8E)-3-hydroxy-8-decene-4,6-diyn-1-yl 6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 789.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.8±6.0 kJ/mol
Flash Point: 431.2±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 108.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 59.35
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.11
ACD/KOC (pH 7.4): 59.35
Polar Surface Area: 179 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 86.2±5.0 dyne/cm
Molar Volume: 306.9±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) =  -1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-020  (Modified Grain method)
    Subcooled liquid VP: 2.89E-017 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):  1.73e+004
       log Kow used: -1.31 (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:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.31  (KowWin est)
  Log Kaw used:  -20.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0917
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8990  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7706  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6552
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1371
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.85E-015 Pa (2.89E-017 mm Hg)
  Log Koa (Koawin est  ): 19.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E+008 
       Octanol/air (Koa) model:  7.08E+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 = 275.3931 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 285.2731 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.964 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.996 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.574750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.143500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.994 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.002 Days (at 7E11 mol/cm3) [Trans-isomer]
   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: -1.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.021E+019  hours   (1.259E+018 days)
    Half-Life from Model Lake : 3.295E+020  hours   (1.373E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.51e-005       0.914        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement