ChemSpider 2D Image | Gmelanone | C20H16O7

Gmelanone

  • Molecular FormulaC20H16O7
  • Average mass368.337 Da
  • Monoisotopic mass368.089600 Da
  • ChemSpider ID10308036
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,2S,5S)-2,5-Bis(1,3-benzodioxol-5-yl)-3,6-dioxabicyclo[3.2.1]octan-8-on [German] [ACD/IUPAC Name]
(1R,2S,5S)-2,5-Bis(1,3-benzodioxol-5-yl)-3,6-dioxabicyclo[3.2.1]octan-8-one [ACD/IUPAC Name]
(1R,2S,5S)-2,5-Bis(1,3-benzodioxol-5-yl)-3,6-dioxabicyclo[3.2.1]octan-8-one [French] [ACD/IUPAC Name]
3,6-Dioxabicyclo[3.2.1]octan-8-one, 2,5-bis(1,3-benzodioxol-5-yl)-, (1R,2S,5S)- [ACD/Index Name]
Gmelanone [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 547.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 242.9±30.2 °C
Index of Refraction: 1.651
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.29
ACD/KOC (pH 5.5): 499.14
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.29
ACD/KOC (pH 7.4): 499.14
Polar Surface Area: 72 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 247.0±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-009  (Modified Grain method)
    Subcooled liquid VP: 2.18E-007 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):  859.4
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9615e+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 :   5.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.545E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -10.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6891
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0986  (months      )
   Biowin4 (Primary Survey Model) :   3.0822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0486
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2758
 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):  2.91E-005 Pa (2.18E-007 mm Hg)
  Log Koa (Koawin est  ): 11.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.0793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 634.1531 E-12 cm3/molecule-sec
      Half-Life =     0.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.144 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.825000 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.855 Hrs
   Fraction sorbed to airborne particulates (phi): 0.84 (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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.003E+009  hours   (8.346E+007 days)
    Half-Life from Model Lake : 2.185E+010  hours   (9.105E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       3.94e-005       0.332        1000       
   Water     44.7            1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr




                    

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