ChemSpider 2D Image | Disaminyl ether | C26H26O9

Disaminyl ether

  • Molecular FormulaC26H26O9
  • Average mass482.479 Da
  • Monoisotopic mass482.157684 Da
  • ChemSpider ID10197241
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

1,3-Benzodioxole, 5-[(1R,3aS,4S,6aS)-4-[[(1R,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]oxy]tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]- [ACD/Index Name]
5-[(1R,3aS,4S,6aS)-4-{[(1R,3aR,4S,6aR)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]oxy}tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-[(1R,3aS,4S,6aS)-4-{[(1R,3aR,4S,6aR)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]oxy}tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole [ACD/IUPAC Name]
5-[(1R,3aS,4S,6aS)-4-{[(1R,3aR,4S,6aR)-4-(1,3-Benzodioxol-5-yl)tétrahydro-1H,3H-furo[3,4-c]furan-1-yl]oxy}tétrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole [French] [ACD/IUPAC Name]
Disaminyl ether

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

Density: 1.5±0.1 g/cm3
Boiling Point: 631.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 256.9±31.4 °C
Index of Refraction: 1.662
Molar Refractivity: 119.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.38
ACD/KOC (pH 5.5): 473.68
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.38
ACD/KOC (pH 7.4): 473.68
Polar Surface Area: 83 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 66.3±5.0 dyne/cm
Molar Volume: 322.8±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-012  (Modified Grain method)
    Subcooled liquid VP: 3.85E-010 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):  3.944
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04438 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.447E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -18.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6913
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8571  (months      )
   Biowin4 (Primary Survey Model) :   3.4114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2878
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7279
 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):  5.13E-008 Pa (3.85E-010 mm Hg)
  Log Koa (Koawin est  ): 20.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.4 
       Octanol/air (Koa) model:  1.95E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.2177 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.8
      Log Koc:  2.222 

 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 = 1.438 (BCF = 27.4)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.914E+016  hours   (2.881E+015 days)
    Half-Life from Model Lake : 7.543E+017  hours   (3.143E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       3.78e-010       1.63         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr




                    

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