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ChemSpider 2D Image | (1S,5R)-6,8-Dioxabicyclo[3.2.1]octan-4-one | C6H8O3

(1S,5R)-6,8-Dioxabicyclo[3.2.1]octan-4-one

  • Molecular FormulaC6H8O3
  • Average mass128.126 Da
  • Monoisotopic mass128.047348 Da
  • ChemSpider ID9150700

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,5R)-6,8-Dioxabicyclo[3.2.1]octan-4-on [German] [ACD/IUPAC Name]
(1S,5R)-6,8-Dioxabicyclo[3.2.1]octan-4-one [ACD/IUPAC Name]
(1S,5R)-6,8-Dioxabicyclo[3.2.1]octan-4-one [French] [ACD/IUPAC Name]
1,6-Anhydro-3,4-dideoxy-β-D-glycero-hexopyranos-2-ulose
3538591 [Beilstein]
53716-82-8 [RN]
6,8-Dioxabicyclo[3.2.1]octan-4-one, (1S,5R)- [ACD/Index Name]
Cyrene [Trade name]
T56 A AO CO HVTJ &&(1S,5R)- Form [WLN]
(1S)-6,8-Dioxabicyclo[3.2.1]octan-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06658080 [DBID]
ZINC06658081 [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: 231.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 84.3±11.0 °C
Index of Refraction: 1.484
Molar Refractivity: 29.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.63
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.63
Polar Surface Area: 36 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 101.5±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.439  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.624e+005
       log Kow used: -0.28 (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 :   6.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.557E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -5.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0013
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8762  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5357
   Biowin6 (MITI Non-Linear Model):   0.4742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3514
 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):  54 Pa (0.405 mm Hg)
  Log Koa (Koawin est  ): 5.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E-008 
       Octanol/air (Koa) model:  5.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.01E-006 
       Mackay model           :  4.44E-006 
       Octanol/air (Koa) model:  4.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6935 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.23E-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: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+004  hours   (444 days)
    Half-Life from Model Lake : 1.163E+005  hours   (4848 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       0.704           10.4         1000       
   Water     43.4            360          1000       
   Soil      55.8            720          1000       
   Sediment  0.0798          3.24e+003    0          
     Persistence Time: 426 hr

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