ChemSpider 2D Image | (3aR,14aS)-6,7,8-Trimethoxy-1,3a,4,14a-tetrahydrobenzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxole-3,14-dione | C22H20O8

(3aR,14aS)-6,7,8-Trimethoxy-1,3a,4,14a-tetrahydrobenzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxole-3,14-dione

  • Molecular FormulaC22H20O8
  • Average mass412.389 Da
  • Monoisotopic mass412.115814 Da
  • ChemSpider ID9907088

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aR,14aS)-6,7,8-Trimethoxy-1,3a,4,14a-tetrahydrobenzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxol-3,14-dion [German] [ACD/IUPAC Name]
(3aR,14aS)-6,7,8-Trimethoxy-1,3a,4,14a-tetrahydrobenzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxole-3,14-dione [ACD/IUPAC Name]
(3aR,14aS)-6,7,8-Triméthoxy-1,3a,4,14a-tétrahydrobenzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxole-3,14-dione [French] [ACD/IUPAC Name]
Benzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxole-3,14-dione, 1,3a,4,14a-tetrahydro-6,7,8-trimethoxy-, (3aR,14aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 666.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 290.8±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.27
ACD/KOC (pH 5.5): 320.83
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.27
ACD/KOC (pH 7.4): 320.83
Polar Surface Area: 90 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 303.0±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-012  (Modified Grain method)
    Subcooled liquid VP: 6.49E-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):  4319
       log Kow used: -0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.627E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -14.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9667
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0873  (months      )
   Biowin4 (Primary Survey Model) :   3.6882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7607
   Biowin6 (MITI Non-Linear Model):   0.3923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2629
 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):  8.65E-008 Pa (6.49E-010 mm Hg)
  Log Koa (Koawin est  ): 14.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.7 
       Octanol/air (Koa) model:  43.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.8106 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1512
      Log Koc:  3.180 

 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: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.602E+013  hours   (6.676E+011 days)
    Half-Life from Model Lake : 1.748E+014  hours   (7.283E+012 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       1.91e-006       1.21         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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