ChemSpider 2D Image | Nodakenin | C20H24O9

Nodakenin

  • Molecular FormulaC20H24O9
  • Average mass408.399 Da
  • Monoisotopic mass408.142029 Da
  • ChemSpider ID65952

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R)-2-(2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PROPAN-2-YL)-2H,3H,7H-FURO[3,2-G]CHROMEN-7-ONE
2-[(2R)-7-Oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]-2-propanyl β-D-glucopyranoside [ACD/IUPAC Name]
2-[(2R)-7-Oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]-2-propanyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-[(2R)-7-Oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl β-D-glucopyranoside
7H-Furo(3,2-g)(1)benzopyran-7-one, 2-(1-(β-D-glucopyranosyloxy)-1-methylethyl)-2,3-dihydro-, (2R)-
7H-Furo[3,2-g][1]benzopyran-7-one, 2-[1-(β-D-glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-, (2R)- [ACD/Index Name]
Nodakenin
S2KTH28M3N
β-D-Glucopyranoside de 2-[(2R)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromén-2-yl]-2-propanyle [French] [ACD/IUPAC Name]
(+)-Marmesinin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS071124 [DBID]
AIDS-071124 [DBID]
C09279 [DBID]
MLS000563463 [DBID]
SMR000232306 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 657.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.7±3.0 kJ/mol
    Flash Point: 233.7±25.0 °C
    Index of Refraction: 1.651
    Molar Refractivity: 98.4±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.61
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.11
    ACD/LogD (pH 7.4): 0.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.11
    Polar Surface Area: 135 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 76.4±5.0 dyne/cm
    Molar Volume: 269.6±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-018  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  2820
       log Kow used: -0.02 (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:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.523E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -17.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6701
   Biowin2 (Non-Linear Model)     :   0.5008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8409  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8492
   Biowin6 (MITI Non-Linear Model):   0.1931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5121
 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):  4.55E-013 Pa (3.41E-015 mm Hg)
  Log Koa (Koawin est  ): 17.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E+006 
       Octanol/air (Koa) model:  5.78E+004 
   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 = 133.0108 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.194E+016  hours   (4.975E+014 days)
    Half-Life from Model Lake : 1.302E+017  hours   (5.427E+015 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       0.000655        1.68         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 978 hr

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