ChemSpider 2D Image | 10,10-Dimethyl-4-(3-methyl-2-buten-1-yl)-6a,13a-dihydro-6H,10H-chromeno[6',7':4,5]furo[3,2-c]chromen-3-ol | C25H26O4

10,10-Dimethyl-4-(3-methyl-2-buten-1-yl)-6a,13a-dihydro-6H,10H-chromeno[6',7':4,5]furo[3,2-c]chromen-3-ol

  • Molecular FormulaC25H26O4
  • Average mass390.471 Da
  • Monoisotopic mass390.183105 Da
  • ChemSpider ID414272

More details:






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

10,10-Dimethyl-4-(3-methyl-2-buten-1-yl)-6a,13a-dihydro-6H,10H-chromeno[6',7':4,5]furo[3,2-c]chromen-3-ol [ACD/IUPAC Name]
10,10-Dimethyl-4-(3-methyl-2-buten-1-yl)-6a,13a-dihydro-6H,10H-chromeno[6',7':4,5]furo[3,2-c]chromen-3-ol [German] [ACD/IUPAC Name]
10,10-Diméthyl-4-(3-méthyl-2-butén-1-yl)-6a,13a-dihydro-6H,10H-chroméno[6',7':4,5]furo[3,2-c]chromén-3-ol [French] [ACD/IUPAC Name]
6H,10H-Pyrano[3',2':5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,13a-dihydro-10,10-dimethyl-4-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
10,10-dimethyl-4-(3-methylbut-2-en-1-yl)-6a,13a-dihydro-6h,10h-furo[3,2-c:4,5-g']dichromen-3-ol
119269-72-6 [RN]
6H,10H-Furo(3,2-c:4,5-g')bis(1)benzopyran-3-ol, 6a,13a-dihydro-10,10-dimethyl-4-(3-methyl-2-butenyl)-
6H,10H-Furo[3,2-c:4,5-g']bis[1]benzopyran-3-ol, 6a,13a-dihydro-10,10-dimethyl-4-(3-methyl-2-butenyl)-
6H,10H-Furo[3,2-c:4,5-g']bis[1]benzopyran-3-ol,6a,13a-dihydro-10,10-dimethyl-4-(3-methyl-2-butenyl)- (9CI)
Erybraedin D

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

AIDS071708 [DBID]
AIDS-071708 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 265.1±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 112.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18672.94
ACD/KOC (pH 5.5): 39711.57
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18631.63
ACD/KOC (pH 7.4): 39623.72
Polar Surface Area: 48 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 326.2±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-011  (Modified Grain method)
    Subcooled liquid VP: 3.09E-009 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):  0.008892
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015265 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.757E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -9.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9986
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8565  (months      )
   Biowin4 (Primary Survey Model) :   3.2649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2656
   Biowin6 (MITI Non-Linear Model):   0.0684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0940
 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):  4.12E-007 Pa (3.09E-009 mm Hg)
  Log Koa (Koawin est  ): 17.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28 
       Octanol/air (Koa) model:  3.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.2666 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.969 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.855E+006
      Log Koc:  6.686 

 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 = 4.493 (BCF = 3.109e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.433E+008  hours   (1.43E+007 days)
    Half-Life from Model Lake : 3.745E+009  hours   (1.56E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00158         0.326        1000       
   Water     1.36            1.44e+003    1000       
   Soil      36.8            2.88e+003    1000       
   Sediment  61.8            1.3e+004     0          
     Persistence Time: 5.32e+003 hr




                    

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