ChemSpider 2D Image | 3,5a-Dihydroxy-8-methoxy-8-methylhexahydro-2H,5H-furo(3',2':2,3)furo(3,4-b)pyran-5-one | C11H16O7

3,5a-Dihydroxy-8-methoxy-8-methylhexahydro-2H,5H-furo(3',2':2,3)furo(3,4-b)pyran-5-one

  • Molecular FormulaC11H16O7
  • Average mass260.241 Da
  • Monoisotopic mass260.089600 Da
  • ChemSpider ID304378

More details:

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

2H,5H-Furo[3',2':2,3]furo[3,4-b]pyran-5-one, hexahydro-3,5a-dihydroxy-8-methoxy-8-methyl- [ACD/Index Name]
3,5a-Dihydroxy-8-methoxy-8-methylhexahydro-2H,5H-furo(3',2':2,3)furo(3,4-b)pyran-5-one
3,5a-Dihydroxy-8-methoxy-8-methylhexahydro-2H,5H-furo[3',2':2,3]furo[3,4-b]pyran-5-on [German] [ACD/IUPAC Name]
3,5a-Dihydroxy-8-methoxy-8-methylhexahydro-2H,5H-furo[3',2':2,3]furo[3,4-b]pyran-5-one [ACD/IUPAC Name]
3,5a-Dihydroxy-8-méthoxy-8-méthylhexahydro-2H,5H-furo[3',2':2,3]furo[3,4-b]pyran-5-one [French] [ACD/IUPAC Name]
3,5A-DIHYDROXY-8-METHOXY-8-METHYLHEXAHYDRO-2H,5H-FURO(3,2:2,3)FURO(3,4-B)PYRAN-5-ONE
87702-53-2 [RN]

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

AIDS130201 [DBID]
AIDS-130201 [DBID]
NSC 382773 [DBID]
NSC382773 [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: 492.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.5±6.0 kJ/mol
Flash Point: 195.2±22.2 °C
Index of Refraction: 1.570
Molar Refractivity: 57.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.50
ACD/KOC (pH 5.5): 67.07
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.50
ACD/KOC (pH 7.4): 67.07
Polar Surface Area: 94 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 173.6±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-009  (Modified Grain method)
    Subcooled liquid VP: 8.71E-008 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):  1583
       log Kow used: 1.31 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.107E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -10.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6373
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7349
   Biowin6 (MITI Non-Linear Model):   0.4571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0740
 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):  1.16E-005 Pa (8.71E-008 mm Hg)
  Log Koa (Koawin est  ): 12.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5048 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (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 = 0.307 (BCF = 2.029)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.638E+009  hours   (1.099E+008 days)
    Half-Life from Model Lake : 2.878E+010  hours   (1.199E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       5.36e-005       9.68         1000       
   Water     36.3            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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