ChemSpider 2D Image | Furcatin | C20H28O10

Furcatin

  • Molecular FormulaC20H28O10
  • Average mass428.430 Da
  • Monoisotopic mass428.168243 Da
  • ChemSpider ID391122

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

4-(2-Propen-1-yl)phenyl 6-O-D-apio-β-D-furanosyl-β-D-glucopyranoside
499-33-2 [RN]
4-Allylphenyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranoside [ACD/IUPAC Name]
4-Allylphenyl-6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]-β-D-glucopyranoside de 4-allylphényle [French] [ACD/IUPAC Name]
Furcatin
β-D-Glucopyranoside, 4-(2-propen-1-yl)phenyl 6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]- [ACD/Index Name]
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-prop-2-enylphenoxy)oxane-3,4,5-triol
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-prop-2-enylphenoxy)oxane-3,4,5-triol|p-allylphenyl 6-<i>;O</i>-&β;-<i>D</i&gt;-apiofuranosyl-&amp;β;-<i>D&lt;/i>-glucopyranoside
4-(prop-2-en-1-yl)phenyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-β-D-glucopyranoside
More...

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

C10458 [DBID]
  • Miscellaneous

    • Chemical Class:

      A disaccharide derivative that is <stereo>beta</stereo>-<stereo>D</stereo>-apiofuranosyl-(1<arrow>right</arrow>6)-<stereo>D</stereo>-glucopyranose with a 4-(prop-2-en-1-yl)phenyl group substituent. ChEBI CHEBI:5196
      A disaccharide derivative that is beta-D-apiofuranosyl-(1->6)-D-glucopyranose with a 4-(prop-2-en-1-yl)phenyl group substituent. ChEBI CHEBI:5196
      A disaccharide derivative that is beta-D-apiofuranosyl-(1right6)-D-glucopyranose with a 4-(prop-2-en-1-yl)phenyl group substituent. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5196

    • Compound Source:

      Amaranthus hypochondriacus PlantCyc CPD-14703
      furcatin degradation PlantCyc CPD-14703
      Linum usitatissimum PlantCyc CPD-14703
      Trifolium pratense PlantCyc CPD-14703

    • Bio Activity:

      furcatin + H2O -> chavicol + beta-D-apiofuranosyl-(1->6)-D-glucose PlantCyc CPD-14703

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

Density: 1.5±0.1 g/cm3
Boiling Point: 695.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 374.4±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 103.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.28
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.28
Polar Surface Area: 158 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 77.2±5.0 dyne/cm
Molar Volume: 289.6±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) =  -0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-018  (Modified Grain method)
    Subcooled liquid VP: 1.65E-015 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):  7009
       log Kow used: -0.63 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.751E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.63  (KowWin est)
  Log Kaw used:  -19.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2978
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6811  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7119
   Biowin6 (MITI Non-Linear Model):   0.0578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0560
 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):  2.2E-013 Pa (1.65E-015 mm Hg)
  Log Koa (Koawin est  ): 18.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+007 
       Octanol/air (Koa) model:  8.91E+005 
   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 = 170.9145 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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: -0.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.67E+017  hours   (3.196E+016 days)
    Half-Life from Model Lake : 8.367E+018  hours   (3.486E+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       2.24e-005       1.41         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 975 hr

Click to predict properties on the Chemicalize site


Advertisement