ChemSpider 2D Image | JG7020000 | C6H6O3

JG7020000

  • Molecular FormulaC6H6O3
  • Average mass126.110 Da
  • Monoisotopic mass126.031693 Da
  • ChemSpider ID609550

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1S,5R)-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-on [German] [ACD/IUPAC Name]
(1S,5R)-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one [ACD/IUPAC Name]
(1S,5R)-6,8-Dioxabicyclo[3.2.1]oct-2-én-4-one [French] [ACD/IUPAC Name]
1,6-anhydro-3,4-dideoxyhex-3-enopyran-2-ulose
1,6-anhydro-3,4-dideoxy-β-D-glycero-hex-3-enopyranos-2-ulose
37112-31-5 [RN]
6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one [ACD/Index Name] [ACD/IUPAC Name]
6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one, (1S,5R)- [ACD/Index Name]
JG7020000
Levoglucosenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B7N23SN1LB [DBID]
UNII:B7N23SN1LB [DBID]
CHEBI:30999 [DBID]
UNII-B7N23SN1LB [DBID]
ZINC00078169 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 254.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.2±3.0 kJ/mol
    Flash Point: 98.2±13.8 °C
    Index of Refraction: 1.517
    Molar Refractivity: 28.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.74
    ACD/LogD (pH 5.5): -0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.86
    ACD/LogD (pH 7.4): -0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.86
    Polar Surface Area: 36 Å2
    Polarizability: 11.4±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 94.8±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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.388  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.431e+005
       log Kow used: -0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4024e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.499E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -5.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0004
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8807  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5146
   Biowin6 (MITI Non-Linear Model):   0.3867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2585
 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):  47.7 Pa (0.358 mm Hg)
  Log Koa (Koawin est  ): 5.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E-008 
       Octanol/air (Koa) model:  1.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.27E-006 
       Mackay model           :  5.03E-006 
       Octanol/air (Koa) model:  1.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9689 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.888 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 3.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.252E+004  hours   (938.2 days)
    Half-Life from Model Lake : 2.457E+005  hours   (1.024E+004 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       0.273           3.27         1000       
   Water     44              360          1000       
   Soil      55.6            720          1000       
   Sediment  0.081           3.24e+003    0          
     Persistence Time: 411 hr

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