ChemSpider 2D Image | 4,7-Bis(3-methyl-2-buten-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol | C25H28O4

4,7-Bis(3-methyl-2-buten-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol

  • Molecular FormulaC25H28O4
  • Average mass392.487 Da
  • Monoisotopic mass392.198761 Da
  • ChemSpider ID414271

More details:

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

4,7-Bis(3-methyl-2-buten-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3,9-diol [German] [ACD/IUPAC Name]
4,7-Bis(3-methyl-2-buten-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol [ACD/IUPAC Name]
4,7-Bis(3-méthyl-2-butén-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromène-3,9-diol [French] [ACD/IUPAC Name]
6H-Benzofuro[3,2-c][1]benzopyran-3,9-diol, 6a,11a-dihydro-4,7-bis(3-methyl-2-buten-1-yl)- [ACD/Index Name]
119269-74-8 [RN]
4,7-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6h-benzofurano[3,2-c]chromene-3,9-diol
6H-Benzofuro(3,2-c)(1)benzopyran-3,9-diol, 6a,11a-dihydro-4,8-bis(3-methyl-2-butenyl)-, (6aR,11aR-cis)-
6H-Benzofuro[3,2-c][1]benzopyran-3,9-diol, 6a,11a-dihydro-4,8-bis(3-methyl-2-butenyl)-, (6aR, 11aR-cis)-
Erybraedin C

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

AIDS071707 [DBID]
AIDS-071707 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 546.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 284.4±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22112.48
ACD/KOC (pH 5.5): 44819.34
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 21945.97
ACD/KOC (pH 7.4): 44481.85
Polar Surface Area: 59 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 330.8±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) =  7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.005721
       log Kow used: 7.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0098677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.447E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.44  (KowWin est)
  Log Kaw used:  -11.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2201
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1038  (months      )
   Biowin4 (Primary Survey Model) :   3.3095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0009
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0946
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 19.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  3.69E+006 
   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 = 398.1606 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.342 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    :  5.006E+006
      Log Koc:  6.699 

 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 = 4.205 (BCF = 1.604e+004)
       log Kow used: 7.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.589E+010  hours   (1.079E+009 days)
    Half-Life from Model Lake : 2.825E+011  hours   (1.177E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.000758        0.214        1000       
   Water     1.29            1.44e+003    1000       
   Soil      38.2            2.88e+003    1000       
   Sediment  60.5            1.3e+004     0          
     Persistence Time: 5.55e+003 hr

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