ChemSpider 2D Image | (6aS,11aS)-9-Methoxy-2,10-bis(3-methyl-2-buten-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a(11aH)-diol | C26H30O5

(6aS,11aS)-9-Methoxy-2,10-bis(3-methyl-2-buten-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a(11aH)-diol

  • Molecular FormulaC26H30O5
  • Average mass422.513 Da
  • Monoisotopic mass422.209320 Da
  • ChemSpider ID8585442
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6aS,11aS)-9-Methoxy-2,10-bis(3-methyl-2-buten-1-yl)-6H-[1]benzofuro[3,2-c]chromen-3,6a(11aH)-diol [German] [ACD/IUPAC Name]
(6aS,11aS)-9-Methoxy-2,10-bis(3-methyl-2-buten-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a(11aH)-diol [ACD/IUPAC Name]
(6aS,11aS)-9-Méthoxy-2,10-bis(3-méthyl-2-butén-1-yl)-6H-[1]benzofuro[3,2-c]chromène-3,6a(11aH)-diol [French] [ACD/IUPAC Name]
6H-Benzofuro[3,2-c][1]benzopyran-3,6a(11aH)-diol, 9-methoxy-2,10-bis(3-methyl-2-buten-1-yl)-, (6aS,11aS)- [ACD/Index Name]
ERYSTAGALLIN A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 564.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 295.1±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 121.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6591.03
ACD/KOC (pH 5.5): 18844.91
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6573.06
ACD/KOC (pH 7.4): 18793.53
Polar Surface Area: 68 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 348.1±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-014  (Modified Grain method)
    Subcooled liquid VP: 1E-011 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):  0.0767
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074262 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.313E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -13.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9833
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7856  (months      )
   Biowin4 (Primary Survey Model) :   3.2187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1185
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1405
 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):  1.33E-009 Pa (1E-011 mm Hg)
  Log Koa (Koawin est  ): 19.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+003 
       Octanol/air (Koa) model:  2.04E+007 
   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 = 427.7520 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.004 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.524E+005
      Log Koc:  5.655 

 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 = 4.305 (BCF = 2.019e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.293E+012  hours   (5.386E+010 days)
    Half-Life from Model Lake :  1.41E+013  hours   (5.876E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.000262        0.209        1000       
   Water     1.63            1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  54.8            1.3e+004     0          
     Persistence Time: 5.62e+003 hr




                    

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