ChemSpider 2D Image | 10-(3-Methyl-2-buten-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromen-9-ol | C22H20O4

10-(3-Methyl-2-buten-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromen-9-ol

  • Molecular FormulaC22H20O4
  • Average mass348.392 Da
  • Monoisotopic mass348.136169 Da
  • ChemSpider ID414273

More details:






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

10-(3-Methyl-2-buten-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromen-9-ol [ACD/IUPAC Name]
10-(3-Methyl-2-buten-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromen-9-ol [German] [ACD/IUPAC Name]
10-(3-Méthyl-2-butén-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromén-9-ol [French] [ACD/IUPAC Name]
6H-Benzofuro[3,2-c]furo[3,2-g][1]benzopyran-9-ol, 6a,11a-dihydro-10-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6h-[1]benzofuro[3,2-c]furo[3,2-g]chromen-9-ol
119269-73-7 [RN]
6H-Benzofuro(3,2-c)furo(3,2-c)(1)benzopyran-9-ol, 6a,11a-dihydro-10-(3-methyl-2-butenyl)-, (6aR,11aR-cis)-
6H-Benzofuro[3,2-c]furo[3,2-c][1]benzopyran-9-ol, 6a,11a-dihydro-10-(3-methyl-2-butenyl)-, (6aR, 11aR-cis)-
Erybraedin E

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

AIDS071709 [DBID]
AIDS-071709 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 248.4±28.7 °C
Index of Refraction: 1.649
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5193.84
ACD/KOC (pH 5.5): 15890.46
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5184.88
ACD/KOC (pH 7.4): 15863.04
Polar Surface Area: 52 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 273.5±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-010  (Modified Grain method)
    Subcooled liquid VP: 1.12E-008 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):  0.1445
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.537E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0707
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2197  (months      )
   Biowin4 (Primary Survey Model) :   3.4019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1312
   Biowin6 (MITI Non-Linear Model):   0.0486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1775
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 15.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 504.5756 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.263 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.108E+006
      Log Koc:  6.044 

 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 = 4.008 (BCF = 1.019e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.261E+007  hours   (3.859E+006 days)
    Half-Life from Model Lake :  1.01E+009  hours   (4.21E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.00166         0.283        1000       
   Water     2.42            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  55.1            1.3e+004     0          
     Persistence Time: 4.56e+003 hr




                    

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