ChemSpider 2D Image | 6-Hydroxy-1a-(3-methyl-2-buten-1-yl)-2,7-dioxo-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-3-yl hexopyranoside | C21H24O10

6-Hydroxy-1a-(3-methyl-2-buten-1-yl)-2,7-dioxo-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-3-yl hexopyranoside

  • Molecular FormulaC21H24O10
  • Average mass436.409 Da
  • Monoisotopic mass436.136932 Da
  • ChemSpider ID320322

More details:

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

6-Hydroxy-1a-(3-methyl-2-buten-1-yl)-2,7-dioxo-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-3-yl hexopyranoside [ACD/IUPAC Name]
6-Hydroxy-1a-(3-methyl-2-buten-1-yl)-2,7-dioxo-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-3-ylhexopyranosid [German] [ACD/IUPAC Name]
Hexopyranoside de 6-hydroxy-1a-(3-méthyl-2-butén-1-yl)-2,7-dioxo-1a,2,7,7a-tétrahydronaphto[2,3-b]oxirén-3-yle [French] [ACD/IUPAC Name]
Naphth[2,3-b]oxirene-2,7-dione, 3-(hexopyranosyloxy)-1a,7a-dihydro-6-hydroxy-1a-(3-methyl-2-buten-1-yl)- [ACD/Index Name]

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

NSC623323 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 763.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.6±3.0 kJ/mol
Flash Point: 269.7±26.4 °C
Index of Refraction: 1.662
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 62.77
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.90
Polar Surface Area: 166 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 79.3±3.0 dyne/cm
Molar Volume: 279.8±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-019  (Modified Grain method)
    Subcooled liquid VP: 1.25E-016 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):  1454
       log Kow used: 0.79 (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:
       Epoxides
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.595E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -20.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5574
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8208
   Biowin6 (MITI Non-Linear Model):   0.1188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1415
 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):  1.67E-014 Pa (1.25E-016 mm Hg)
  Log Koa (Koawin est  ): 21.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+008 
       Octanol/air (Koa) model:  6.37E+008 
   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 = 164.7596 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 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]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.823E-010  L/mol-sec
  Ka Half-Life at pH 7: 3.772E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.105E+019  hours   (8.772E+017 days)
    Half-Life from Model Lake : 2.297E+020  hours   (9.569E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.13e-005       0.453        1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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