ChemSpider 2D Image | Juglalin | C20H18O10

Juglalin

  • Molecular FormulaC20H18O10
  • Average mass418.351 Da
  • Monoisotopic mass418.089996 Da
  • ChemSpider ID4587618

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 3-(α-L-arabinopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl α-L-arabinopyranoside [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl-α-L-arabinopyranosid [German] [ACD/IUPAC Name]
99882-10-7 [RN]
Juglalin
Kaempferol 3-O-arabinoside
Kaempferol 3-O-α-L-arabinoside
MFCD11975506 [MDL number]
α-L-Arabinopyranoside de 5,7-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
(3-(1H-pyrrol-1-yl)phenyl)methanamine
More...

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

AIDS095267 [DBID]
AIDS-095267 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 777.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 118.6±3.0 kJ/mol
    Flash Point: 279.6±26.4 °C
    Index of Refraction: 1.771
    Molar Refractivity: 98.3±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 2
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 3.29
    ACD/KOC (pH 5.5): 75.65
    ACD/LogD (pH 7.4): -0.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.46
    Polar Surface Area: 166 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 113.8±5.0 dyne/cm
    Molar Volume: 236.4±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):  662.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-020  (Modified Grain method)
    Subcooled liquid VP: 6.34E-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):  3371
       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:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -24.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8160
   Biowin2 (Non-Linear Model)     :   0.1283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8258  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7870  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5783
   Biowin6 (MITI Non-Linear Model):   0.0634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2134
 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):  8.45E-015 Pa (6.34E-017 mm Hg)
  Log Koa (Koawin est  ): 24.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E+008 
       Octanol/air (Koa) model:  1.52E+012 
   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 = 297.4491 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.891 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   Reaction With Nitrate Radicals May Be Important!
   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:  1.25E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.58E+022  hours   (3.992E+021 days)
    Half-Life from Model Lake : 1.045E+024  hours   (4.355E+022 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       8.54e-009       0.326        1000       
   Water     37.4            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 590 hr

    Click to predict properties on the Chemicalize site


    Advertisement