ChemSpider 2D Image | (+)-Galbacin | C20H20O5

(+)-Galbacin

  • Molecular FormulaC20H20O5
  • Average mass340.370 Da
  • Monoisotopic mass340.131073 Da
  • ChemSpider ID391182
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(+)-Galbacin
1,3-Benzodioxole, 5,5'-[(2R,3R,4R,5R)-tetrahydro-3,4-dimethyl-2,5-furandiyl]bis- [ACD/Index Name]
5,5'-[(2R,3R,4R,5R)-3,4-Dimethyltetrahydrofuran-2,5-diyl]bis(1,3-benzodioxol) [German] [ACD/IUPAC Name]
5,5'-[(2R,3R,4R,5R)-3,4-Dimethyltetrahydrofuran-2,5-diyl]bis(1,3-benzodioxole) [ACD/IUPAC Name]
5,5'-[(2R,3R,4R,5R)-3,4-Diméthyltétrahydrofurane-2,5-diyl]bis(1,3-benzodioxole) [French] [ACD/IUPAC Name]
5-[(2R,3R,4R,5R)-5-BENZO[1,3]DIOXOL-5-YL-3,4-DIMETHYL-OXOLAN-2-YL]BENZ O[1,3]DIOXOLE
61891-31-4 [RN]

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

C10616 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 460.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 190.1±28.6 °C
Index of Refraction: 1.585
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 640.70
ACD/KOC (pH 5.5): 3553.07
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 640.70
ACD/KOC (pH 7.4): 3553.07
Polar Surface Area: 46 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 270.5±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-008  (Modified Grain method)
    Subcooled liquid VP: 3.35E-006 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):  63.83
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  740.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.483E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -6.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1513
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1660
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1327
 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):  0.000447 Pa (3.35E-006 mm Hg)
  Log Koa (Koawin est  ): 8.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00672 
       Octanol/air (Koa) model:  0.000219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.195 
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  0.0172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 570.2740 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.504 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.279999 E-17 cm3/molecule-sec
      Half-Life =     0.059 Days (at 7E11 mol/cm3)
      Half-Life =      1.427 Hrs
   Fraction sorbed to airborne particulates (phi): 0.272 (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 = 1.144 (BCF = 13.93)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+005  hours   (6698 days)
    Half-Life from Model Lake : 1.754E+006  hours   (7.307E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.0144          0.342        1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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